#------------------------------------------------------------------------------ #$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011434.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2011434 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e457 _journal_page_last e458 _publ_section_title ; \'Ethyl 5-m\'ethylthio-3-(4-nitroph\'enyl)-3a-ph\'enyl-3a,4-dihydro-3H- [1,2,4]triazolo[4,3-a][1,5]benzodiaz\'epine-1-carboxylate ; loop_ _publ_author_name 'El Hazazi, S.' 'Baouid, A.' 'Hasnaoui, A.' 'Pierrot, M.' _chemical_formula_moiety 'C26 H23 N5 O4 S' _chemical_formula_sum 'C26 H23 N5 O4 S' _chemical_formula_weight 501.57 _symmetry_cell_setting 'Monoclinic' _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz '+X,+Y,+Z' '-X,-Y,-Z' '-X,+Y+ 1/2,-Z+ 1/2' '+X,-Y+ 1/2,+Z+ 1/2' _cell_length_a 18.4896(3) _cell_length_b 14.4128(5) _cell_length_c 18.6685(6) _cell_angle_alpha 90.000(10) _cell_angle_beta 97.977(3) _cell_angle_gamma 90.000(10) _cell_volume 4926.8(3) _cell_formula_units_Z 8 _cell_measurement_temperature 298 _exptl_crystal_density_diffrn 1.352 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy C1 .90469(3) .11746(3) .25078(2) .0409(3) Uij 1.00 C10 .87429(3) -.08528(4) .15068(3) .0546(3) Uij 1.00 C12 .94260(3) .06176(4) .31075(3) .0494(3) Uij 1.00 C14 1.01770(9) .05620(12) .42000(9) .0420(4) Uij 1.00 C15 1.07797(5) .09552(7) .45301(5) .1331(7) Uij 1.00 C17 .83149(3) .32347(3) .18409(3) .0395(3) Uij 1.00 C18 .78204(3) .35345(3) .12549(3) .0494(3) Uij 1.00 C19 .76376(3) .44602(3) .11891(3) .0510(3) Uij 1.00 C20 .79410(3) .50828(3) .17073(3) .0457(3) Uij 1.00 C21 .84523(3) .48037(3) .22740(3) .0472(3) Uij 1.00 C22 .86417(3) .38819(3) .23416(3) .0433(3) Uij 1.00 C26 .76149(3) .13282(3) .10964(3) .0408(3) Uij 1.00 C27 .73693(3) .12026(4) .03670(3) .0538(3) Uij 1.00 C28 .66535(3) .09707(4) .01319(3) .0667(4) Uij 1.00 C29 .61719(3) .08448(4) .06091(4) .0655(4) Uij 1.00 C30 .64032(3) .09625(4) .13340(3) .0636(4) Uij 1.00 C31 .71141(3) .12070(4) .15789(3) .0531(3) Uij 1.00 C33 1.09300(4) .26470(4) .17529(4) .0889(4) Uij 1.00 C4 .89041(3) .17409(3) .08124(2) .0420(3) Uij 1.00 C41 .97228(3) .01593(3) .12810(3) .0450(3) Uij 1.00 C42 .90608(3) .00180(3) .15394(3) .0427(3) Uij 1.00 C43 .84074(3) .15463(3) .13947(2) .0383(3) Uij 1.00 C5 .96940(3) .17560(3) .11417(3) .0441(3) Uij 1.00 C51 .42422(3) .19792(3) .19852(3) .0415(3) Uij 1.00 C54 .47615(3) .40707(3) .25519(3) .0464(3) Uij 1.00 C55 .42454(3) .37238(3) .30462(3) .0493(3) Uij 1.00 C57 .26121(3) .42922(4) .19671(3) .0583(3) Uij 1.00 C58 .23167(3) .44492(4) .12668(4) .0611(4) Uij 1.00 C59 .26410(3) .41177(4) .07033(3) .0573(3) Uij 1.00 C60 .32748(3) .35970(3) .08476(3) .0492(3) Uij 1.00 C62 .36437(3) .12813(4) .18310(3) .0520(3) Uij 1.00 C64 .25227(3) .09189(4) .11121(4) .0730(4) Uij 1.00 C65 .21012(4) .12504(5) .04481(4) .0996(5) Uij 1.00 C67 .59802(3) .25061(3) .27728(3) .0385(3) Uij 1.00 C68 .64677(3) .32468(3) .27616(3) .0470(3) Uij 1.00 C69 .71435(3) .32137(3) .31746(3) .0483(3) Uij 1.00 C7 1.00735(3) -.05923(4) .10082(3) .0581(3) Uij 1.00 C70 .73432(3) .24414(4) .35858(3) .0440(3) Uij 1.00 C71 .68727(3) .17044(3) .36094(3) .0475(3) Uij 1.00 C72 .61894(3) .17361(3) .32095(3) .0446(3) Uij 1.00 C76 .52759(3) .37289(3) .13671(3) .0435(3) Uij 1.00 C77 .54589(3) .46554(4) .13124(3) .0539(3) Uij 1.00 C78 .57529(3) .49655(4) .07102(4) .0653(4) Uij 1.00 C79 .58762(3) .43580(5) .01736(3) .0740(4) Uij 1.00 C8 .97597(4) -.14518(4) .09804(3) .0676(4) Uij 1.00 C80 .57105(3) .34387(5) .02324(3) .0696(4) Uij 1.00 C81 .54223(3) .31441(4) .08295(3) .0629(4) Uij 1.00 C83 .38918(4) .31706(5) .43563(3) .0982(5) Uij 1.00 C9 .90975(4) -.15879(4) .12298(3) .0681(4) Uij 1.00 C91 .32578(3) .37806(3) .21263(3) .0458(3) Uij 1.00 C92 .35753(2) .34276(3) .15517(3) .0394(3) Uij 1.00 C93 .49133(3) .33431(3) .19938(3) .0417(3) Uij 1.00 N11 .87125(2) .07729(2) .18731(19) .0394(2) Uij 1.00 N2 .89114(2) .20370(3) .25833(19) .0441(2) Uij 1.00 N23 .77206(3) .60551(3) .16375(3) .0652(3) Uij 1.00 N3 .84679(2) .22967(3) .19484(19) .0421(2) Uij 1.00 N52 .48578(2) .17381(3) .23451(2) .0445(2) Uij 1.00 N53 .53019(2) .25172(3) .23479(2) .0439(2) Uij 1.00 N56 .35523(3) .36180(3) .28594(2) .0526(3) Uij 1.00 N6 1.00786(2) .10377(3) .13323(2) .0493(2) Uij 1.00 N61 .42210(2) .28654(3) .16941(2) .0426(2) Uij 1.00 N73 .80634(3) .24121(4) .40192(2) .0569(3) Uij 1.00 O13 .98764(3) .11005(3) .35651(2) .0817(3) Uij 1.00 O16 .93182(2) -.01937(3) .31609(2) .0756(3) Uij 1.00 O24 .73324(3) .63024(3) .10855(2) .0887(3) Uij 1.00 O25 .79329(3) .65838(3) .21276(3) .0996(3) Uij 1.00 O63 .3155(19) .15270(2) .12930(19) .0596(2) Uij 1.00 O66 .36250(2) .05854(3) .21749(3) .0972(3) Uij 1.00 O74 .84424(2) .31092(3) .40529(19) .0673(2) Uij 1.00 O75 .82564(2) .16950(3) .43423(2) .0878(3) Uij 1.00 S32 1.006026(8) .286879(9) .124887(8) .05863(8) Uij 1.00 S82 .464768(9) .350181(12) .392611(8) .07061(10) Uij 1.00 H10 .828161 -.094915 .167607 .0500 Uiso 1.00 H15A 1.096398 .059159 .494671 .0500 Uiso 1.00 H15B 1.066668 .156904 .468077 .0500 Uiso 1.00 H15C 1.114370 .099109 .421054 .0500 Uiso 1.00 H18 .760677 .310028 .089667 .0500 Uiso 1.00 H19 .729823 .467161 .078604 .0500 Uiso 1.00 H21 .867019 .525207 .261850 .0500 Uiso 1.00 H22 .900070 .368268 .273266 .0500 Uiso 1.00 H27 .770631 .128179 .002421 .0500 Uiso 1.00 H28 .649557 .089886 -.037702 .0500 Uiso 1.00 H29 .567561 .067498 .043923 .0500 Uiso 1.00 H30 .606907 .087548 .167865 .0500 Uiso 1.00 H31 .726836 .129498 .208688 .0500 Uiso 1.00 H33A 1.118769 .322218 .184657 .0500 Uiso 1.00 H33B 1.120327 .224509 .148010 .0500 Uiso 1.00 H33C 1.087012 .235528 .220313 .0500 Uiso 1.00 H4A .877334 .233135 .059405 .0500 Uiso 1.00 H4B .882945 .126375 .045091 .0500 Uiso 1.00 H54A .455583 .460745 .229556 .0500 Uiso 1.00 H54B .521904 .423315 .283229 .0500 Uiso 1.00 H57 .237685 .453563 .235415 .0500 Uiso 1.00 H58 .187055 .479656 .117353 .0500 Uiso 1.00 H59 .242979 .424698 .021427 .0500 Uiso 1.00 H60 .35041 .33546 .04563 .0500 Uiso 1.00 H64A .268425 .029491 .104840 .0500 Uiso 1.00 H64B .222877 .093384 .149787 .0500 Uiso 1.00 H65A .168235 .085843 .032306 .0500 Uiso 1.00 H65B .239912 .123520 .006625 .0500 Uiso 1.00 H65C .194365 .187413 .051573 .0500 Uiso 1.00 H68 .632854 .377935 .246545 .0500 Uiso 1.00 H69 .747549 .372589 .317508 .0500 Uiso 1.00 H7 1.053610 -.050697 .083888 .0500 Uiso 1.00 H71 .702003 .117354 .390454 .0500 Uiso 1.00 H72 .585635 .122865 .322917 .0500 Uiso 1.00 H77 .538408 .508426 .168865 .0500 Uiso 1.00 H78 .586935 .561099 .067126 .0500 Uiso 1.00 H79 .607962 .457471 -.024182 .0500 Uiso 1.00 H8 .999759 -.196829 .078727 .0500 Uiso 1.00 H80 .579479 .301112 -.014156 .0500 Uiso 1.00 H81 .531337 .249904 .088512 .0500 Uiso 1.00 H83A .405562 .303100 .485529 .0500 Uiso 1.00 H83B .366537 .263121 .412093 .0500 Uiso 1.00 H83C .354465 .366923 .432549 .0500 Uiso 1.00 H9 .888277 -.219549 .120896 .0500 Uiso 1.00 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C1 .0526(3) .0380(3) .0308(3) .0034(2) .0030(2) .0047(2) C10 .0682(4) .0411(3) .0541(3) .0001(3) .0136(3) .0019(3) C12 .0572(4) .0462(3) .0431(3) -.0011(3) .0011(3) .0111(3) C14 .2001(10) .1520(8) .0962(6) -.1018(7) -.0908(6) .0949(6) C15 .1182(7) .1733(9) .1070(7) .0279(6) .0262(5) .0877(7) C17 .0447(3) .0345(3) .0384(3) .0060(2) .0055(2) .0035(2) C18 .0636(4) .0372(3) .0437(3) .0057(3) -.0099(3) -.0042(2) C19 .0560(3) .0441(3) .0496(3) .0075(3) -.0072(3) .0037(3) C20 .0496(3) .0325(3) .0542(3) .0073(2) .0075(3) .0027(2) C21 .0539(3) .0398(3) .0467(3) -.0001(2) .0043(3) -.0035(2) C22 .0510(3) .0421(3) .0350(3) .0027(2) -.0006(2) .0004(2) C26 .0501(3) .0333(3) .0382(3) .0070(2) .0074(2) .0019(2) C27 .0535(4) .0672(4) .0396(3) -.0028(3) .0055(3) -.0063(3) C28 .0617(4) .0854(4) .0505(4) -.0044(3) -.0020(3) -.0119(3) C29 .0505(4) .0675(4) .0759(5) -.0033(3) -.0011(3) -.0129(3) C30 .0532(4) .0629(4) .0757(5) .0024(3) .0244(3) -.0007(3) C31 .0612(4) .0543(3) .0431(3) .0046(3) .0087(3) -.0016(3) C33 .0659(4) .0581(4) .1383(6) -.0068(3) -.0045(4) -.0178(4) C4 .0512(3) .0392(3) .0344(3) .0016(2) .0034(2) .0008(2) C41 .0512(3) .0367(3) .0454(3) .0085(2) .0007(3) -.0011(2) C42 .0540(3) .0346(3) .0378(3) .0073(2) .0015(2) .0024(2) C43 .0521(3) .0328(3) .0290(3) .0060(2) .0030(2) -.0005(2) C5 .0523(3) .0430(3) .0363(3) .0018(3) .0084(2) .0000(2) C51 .0434(3) .0321(3) .0473(3) -.0010(2) .0010(2) -.0014(2) C54 .0427(3) .0403(3) .0541(3) -.0033(2) -.0010(3) -.0010(2) C55 .0577(4) .0420(3) .0472(3) -.0036(3) .0076(3) -.0031(2) C57 .0432(3) .0614(4) .0707(4) .0008(3) .0189(3) -.0034(3) C58 .0398(3) .0613(4) .0790(4) .0074(3) -.0066(3) .0053(3) C59 .0555(4) .0581(4) .0549(4) .0035(3) -.0077(3) .0124(3) C60 .0483(3) .0498(3) .0484(3) -.0020(3) .0053(3) -.0022(3) C62 .0460(3) .0369(3) .0701(4) -.0019(3) -.0059(3) .0051(3) C64 .0532(4) .0672(4) .0937(5) -.0198(3) -.0143(3) -.0040(4) C65 .0758(5) .1260(6) .0918(5) -.0294(4) -.0129(4) -.0100(5) C67 .0365(3) .0384(3) .0393(3) .0032(2) .0010(2) -.0011(2) C68 .0438(3) .0403(3) .0554(3) -.0029(2) .0030(3) .0065(2) C69 .0431(3) .0498(3) .0512(3) -.0075(2) .0075(3) -.0065(3) C7 .0552(4) .0491(3) .0692(4) .0101(3) .0107(3) -.0086(3) C70 .0354(3) .0576(3) .0375(3) .0016(3) -.0003(2) -.0082(3) C71 .0500(3) .0497(3) .0411(3) .0033(3) .0002(2) .0036(2) C72 .0445(3) .0420(3) .0456(3) -.0041(2) .0002(2) .0004(2) C76 .0497(3) .0347(3) .0442(3) .0001(2) .0001(2) .0044(2) C77 .0517(3) .0508(3) .0574(4) -.0011(3) .0034(3) .0051(3) C78 .0604(4) .0602(4) .0741(4) -.0067(3) .0090(3) .0231(3) C79 .0640(4) .1009(5) .0563(4) -.0006(4) .0122(3) .0227(4) C8 .0770(5) .0434(3) .0811(4) .0148(3) .0117(4) -.0164(3) C80 .0746(4) .0803(5) .0535(4) .0014(4) .0154(3) -.0026(3) C81 .0758(4) .0563(4) .0566(4) .0070(3) .0193(3) .0044(3) C83 .1268(6) .1125(6) .0535(4) -.0233(5) .0122(4) .0199(4) C9 .0900(5) .0339(3) .0789(4) -.0027(3) .0124(4) -.0092(3) C91 .0428(3) .0446(3) .0489(3) -.0049(2) .0048(3) .0054(3) C92 .0343(3) .0327(3) .0493(3) .0019(2) -.0004(2) -.0002(2) C93 .0378(3) .0353(3) .0501(3) .0010(2) -.0006(2) .0011(2) N11 .0520(3) .0339(2) .0308(2) .00802(19) .00172(19) .00169(18) N2 .0601(3) .0419(3) .0284(2) .0061(2) -.00006(19) .00391(19) N23 .0722(4) .0406(3) .0802(4) .0096(3) .0030(3) -.0024(3) N3 .0595(3) .0351(2) .0294(2) .00760(19) -.0031(2) -.00106(18) N52 .0425(3) .0331(2) .0557(3) -.00435(19) -.0024(2) .00121(19) N53 .0373(2) .0323(2) .0592(3) -.00382(18) -.0070(2) .00538(19) N56 .0593(3) .0511(3) .0465(3) -.0054(2) .0092(2) .0003(2) N6 .0519(3) .0414(3) .0536(3) .0021(2) .0083(2) -.0026(2) N61 .0376(2) .0344(2) .0539(3) -.00050(19) -.00069(19) -.0013(2) N73 .0488(3) .0790(4) .0409(3) .0001(3) -.0011(2) -.0092(3) O13 .1166(4) .0686(3) .0518(3) -.0258(3) -.0328(2) .0290(2) O16 .0911(3) .0510(3) .0785(3) -.0047(2) -.0196(2) .0232(2) O24 .1178(4) .0533(3) .0875(3) .0319(3) -.0237(3) .0063(2) O25 .1371(4) .0440(2) .1086(4) .0158(3) -.0296(3) -.0201(3) O63 .0516(2) .0517(2) .0711(3) -.01361(18) -.0143(2) .0033(2) O66 .0809(3) .0608(3) .1398(4) -.0270(2) -.0397(3) .0440(3) O74 .0490(2) .0987(3) .0524(2) -.0200(2) .00217(18) -.0114(2) O75 .0733(3) .0896(3) .0925(3) .0046(3) -.0341(2) .0118(3) S32 .05907(9) .04210(8) .07317(10) -.00397(7) .00738(7) .00471(7) S82 .08421(12) .07756(11) .04688(9) -.00392(9) -.00422(8) .00364(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 C12 . . 1.4737(6) ? C15 C14 . . 1.324(2) ? C17 C18 . . 1.3936(6) ? C17 C22 . . 1.3973(6) ? C19 C18 . . 1.3776(7) ? C20 C19 . . 1.3804(7) ? C20 N23 . . 1.4602(6) ? C21 C20 . . 1.3775(7) ? C21 C22 . . 1.3752(6) ? C26 C27 . . 1.3862(6) ? C26 C31 . . 1.3896(6) ? C26 C43 . . 1.5263(6) ? C27 C28 . . 1.3766(8) ? C28 C29 . . 1.3564(8) ? C30 C29 . . 1.3722(7) ? C31 C30 . . 1.3763(7) ? C4 C43 . . 1.5429(6) ? C4 C5 . . 1.5041(7) ? C41 C7 . . 1.3947(6) ? C42 C10 . . 1.3837(7) ? C42 C41 . . 1.3914(7) ? C51 C62 . . 1.4936(6) ? C54 C55 . . 1.5022(7) ? C57 C58 . . 1.3640(7) ? C57 C91 . . 1.3997(7) ? C58 C59 . . 1.3675(7) ? C60 C59 . . 1.3862(7) ? C64 C65 . . 1.4506(9) ? C67 C68 . . 1.3992(6) ? C67 C72 . . 1.3995(6) ? C69 C68 . . 1.3750(7) ? C69 C70 . . 1.3734(7) ? C70 C71 . . 1.3775(7) ? C72 C71 . . 1.3762(6) ? C76 C81 . . 1.3661(7) ? C77 C76 . . 1.3849(7) ? C77 C78 . . 1.3887(7) ? C79 C78 . . 1.3732(8) ? C79 C80 . . 1.3678(8) ? C8 C7 . . 1.3659(7) ? C8 C9 . . 1.3831(8) ? C81 C80 . . 1.3682(7) ? C9 C10 . . 1.3835(7) ? C92 C60 . . 1.3760(6) ? C92 C91 . . 1.3888(6) ? C93 C54 . . 1.5316(6) ? C93 C76 . . 1.5313(6) ? N11 C1 . . 1.3850(5) ? N11 C42 . . 1.4486(5) ? N11 C43 . . 1.4894(5) ? N2 C1 . . 1.2796(5) ? N23 O25 . . 1.2133(5) ? N3 C17 . . 1.3901(5) ? N3 C43 . . 1.4895(5) ? N3 N2 . . 1.3957(5) ? N52 C51 . . 1.2867(5) ? N52 N53 . . 1.3907(5) ? N53 C67 . . 1.3879(5) ? N53 C93 . . 1.4961(5) ? N56 C55 . . 1.2895(6) ? N56 C91 . . 1.4204(6) ? N6 C41 . . 1.4237(6) ? N6 C5 . . 1.2782(6) ? N61 C51 . . 1.3866(5) ? N61 C92 . . 1.4368(5) ? N61 C93 . . 1.4923(5) ? N73 C70 . . 1.4597(6) ? O13 C12 . . 1.3079(6) ? O13 C14 . . 1.4596(14) ? O16 C12 . . 1.1927(6) ? O24 N23 . . 1.2243(6) ? O63 C62 . . 1.3028(6) ? O63 C64 . . 1.4634(6) ? O66 C62 . . 1.1940(6) ? O74 N73 . . 1.2216(5) ? O75 N73 . . 1.2246(5) ? S32 C33 . . 1.7759(7) ? S32 C5 . . 1.7418(5) ? S82 C55 . . 1.7364(5) ? S82 C83 . . 1.7715(7) ?