#------------------------------------------------------------------------------ #$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2009059.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_2009059 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _publ_section_title ; 2,4,5-Triphenylspiro[pyrazolidine-3,3'-(4'-flavanone)] ; loop_ _publ_author_name 'Krishna, R.' 'Shanmuga Sundara Raj, S.' 'Velmurugan, D.' 'Fun, Hoong-Kun' 'Manikandan, S.' 'Raghunathan, R.' _chemical_formula_sum 'C35 H26 N2 O2' _chemical_formula_weight 506.58 _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P b c a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 11.5244(2) _cell_length_b 19.1647(3) _cell_length_c 24.83550(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5485.21(13) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.23 _diffrn_ambient_temperature 293(2) 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_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol N1 1.05905(15) .11030(10) .34897(7) .0563(5) Uani d . 1 . . N N2 1.14553(15) .14170(10) .38107(8) .0580(5) Uani d . 1 . . N C3 1.18506(18) .09642(11) .41474(9) .0492(5) Uani d . 1 . . C C4 1.12732(17) .02550(11) .41028(8) .0462(5) Uani d . 1 . . C H4A 1.1056 .0089 .4462 .055 Uiso calc R 1 . . H C5 1.01628(17) .04560(11) .37821(8) .0461(5) Uani d . 1 . . C C6 .97412(18) -.00968(12) .33863(8) .0538(6) Uani d . 1 . . C H6A 1.0334 -.0131 .3104 .065 Uiso calc R 1 . . H O7 .86686(13) .01167(9) .31201(6) .0666(5) Uani d . 1 . . O C8 .6680(2) .03382(15) .32278(11) .0760(8) Uani d . 1 . . C H8A .6547 .0143 .2891 .091 Uiso calc R 1 . . H C9 .5775(2) .06002(15) .35257(13) .0764(8) Uani d . 1 . . C H9A .5028 .0587 .3384 .092 Uiso calc R 1 . . H C10 .5951(2) .08826(13) .40300(12) .0662(7) Uani d . 1 . . C H10A .5326 .1051 .4228 .079 Uiso calc R 1 . . H C11 .70569(19) .09140(11) .42386(10) .0543(6) Uani d . 1 . . C H11A .7178 .1109 .4577 .065 Uiso calc R 1 . . H C12 .91814(18) .06805(11) .41657(9) .0470(5) Uani d . 1 . . C C13 .78002(19) .03690(12) .34382(9) .0548(6) Uani d . 1 . . C C14 .80007(17) .06545(11) .39445(8) .0461(5) Uani d . 1 . . C C15 .9788(2) .16006(14) .32622(10) .0605(6) Uani d . 1 . . C C16 .9423(2) .21722(14) .35504(12) .0734(8) Uani d . 1 . . C H16A .9686 .2243 .3900 .088 Uiso calc R 1 . . H C17 .8656(3) .26453(17) .33175(17) .0977(10) Uani d . 1 . . C H17A .8418 .3037 .3509 .117 Uiso calc R 1 . . H C18 .8254(3) .2534(2) .28068(19) .1175(14) Uani d . 1 . . C H18A .7732 .2847 .2654 .141 Uiso calc R 1 . . H C19 .8614(3) .1965(3) .25195(14) .1189(14) Uani d . 1 . . C H19A .8330 .1891 .2174 .143 Uiso calc R 1 . . H C20 .9399(3) .14987(18) .27396(11) .0900(9) Uani d . 1 . . C H20A .9662 .1121 .2539 .108 Uiso calc R 1 . . H C21 1.27747(18) .11414(11) .45323(9) .0497(5) Uani d . 1 . . C C22 1.3199(2) .06535(12) .48921(9) .0579(6) Uani d . 1 . . C H22A 1.2928 .0197 .4877 .069 Uiso calc R 1 . . H C23 1.4020(2) .08338(14) .52743(10) .0699(7) Uani d . 1 . . C H23A 1.4303 .0497 .5510 .084 Uiso calc R 1 . . H C24 1.4419(2) .15067(15) .53060(12) .0760(8) Uani d . 1 . . C H24A 1.4963 .1629 .5566 .091 Uiso calc R 1 . . H C25 1.4013(2) .19986(15) .49511(12) .0768(8) Uani d . 1 . . C H25A 1.4281 .2455 .4972 .092 Uiso calc R 1 . . H C26 1.3207(2) .18189(13) .45636(11) .0661(7) Uani d . 1 . . C H26A 1.2950 .2154 .4321 .079 Uiso calc R 1 . . H C27 1.20642(17) -.02761(11) .38322(8) .0453(5) Uani d . 1 . . C C28 1.22200(19) -.09356(12) .40513(9) .0554(6) Uani d . 1 . . C H28A 1.1853 -.1051 .4373 .066 Uiso calc R 1 . . H C29 1.2913(2) -.14221(13) .37981(11) .0662(7) Uani d . 1 . . C H29A 1.3016 -.1860 .3953 .079 Uiso calc R 1 . . H C30 1.3456(2) -.12661(14) .33178(11) .0710(7) Uani d . 1 . . C H30A 1.3911 -.1598 .3145 .085 Uiso calc R 1 . . H C31 1.3314(2) -.06147(14) .30997(10) .0694(7) Uani d . 1 . . C H31A 1.3681 -.0504 .2777 .083 Uiso calc R 1 . . H C32 1.26342(19) -.01221(12) .33531(9) .0569(6) Uani d . 1 . . C H32A 1.2555 .0319 .3202 .068 Uiso calc R 1 . . H C33 .95658(18) -.08264(12) .36023(10) .0549(6) Uani d . 1 . . C C34 .9184(2) -.09723(12) .41215(11) .0637(7) Uani d . 1 . . C H34A .9062 -.0607 .4361 .076 Uiso calc R 1 . . H C35 .8983(2) -.16449(14) .42869(14) .0842(9) Uani d . 1 . . C H35A .8726 -.1733 .4635 .101 Uiso calc R 1 . . H C36 .9163(3) -.21847(16) .3937(2) .1036(12) Uani d . 1 . . C H36A .9021 -.2640 .4048 .124 Uiso calc R 1 . . H C37 .9554(3) -.20588(19) .34231(19) .1074(12) Uani d . 1 . . C H37A .9680 -.2429 .3188 .129 Uiso calc R 1 . . H C38 .9760(2) -.13831(16) .32563(12) .0823(9) Uani d . 1 . . C H38A 1.0031 -.1300 .2909 .099 Uiso calc R 1 . . H O39 .93951(13) .08803(9) .46223(6) .0644(5) Uani d . 1 . . O 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 N1 .0479(11) .0691(12) .0519(11) .0019(9) -.0023(9) .0158(10) N2 .0451(11) .0661(12) .0629(13) -.0013(9) -.0024(10) .0114(10) C3 .0429(12) .0557(13) .0489(13) .0035(10) .0017(10) .0081(11) C4 .0412(11) .0596(13) .0378(11) .0003(10) -.0002(9) .0084(10) C5 .0411(11) .0600(13) .0373(11) .0033(10) .0009(10) .0028(10) C6 .0411(12) .0825(16) .0378(12) .0104(11) -.0007(10) -.0076(12) O7 .0543(10) .1028(13) .0426(9) .0195(9) -.0102(8) -.0139(9) C8 .0555(16) .106(2) .0666(17) .0077(15) -.0191(14) -.0072(15) C9 .0448(14) .095(2) .090(2) .0065(13) -.0111(15) .0068(17) C10 .0472(14) .0685(16) .0830(19) .0114(12) .0118(13) .0109(15) C11 .0520(14) .0536(13) .0573(14) .0051(11) .0093(11) .0031(11) C12 .0493(12) .0503(12) .0413(12) .0002(10) .0024(10) -.0013(10) C13 .0459(13) .0665(14) .0519(14) .0058(11) -.0024(11) -.0007(12) C14 .0419(12) .0512(12) .0451(12) .0014(9) .0011(10) .0025(10) C15 .0473(13) .0776(17) .0566(15) .0083(12) .0042(11) .0228(13) C16 .0616(16) .0726(17) .086(2) .0047(14) -.0030(15) .0206(16) C17 .074(2) .089(2) .130(3) .0198(16) .005(2) .034(2) C18 .077(2) .149(4) .126(3) .035(2) .002(2) .073(3) C19 .094(2) .190(4) .073(2) .038(3) -.0076(19) .053(3) C20 .084(2) .133(3) .0533(16) .0259(18) .0010(15) .0271(17) C21 .0415(12) .0530(13) .0544(13) -.0008(10) .0008(10) .0016(11) C22 .0581(14) .0572(14) .0582(14) -.0041(11) -.0089(12) .0035(12) C23 .0743(17) .0712(17) .0641(16) .0005(14) -.0211(14) .0040(14) C24 .0674(17) .082(2) .0787(19) -.0071(14) -.0203(15) -.0077(16) C25 .0704(17) .0611(16) .099(2) -.0132(14) -.0109(16) -.0087(16) C26 .0589(15) .0576(15) .0819(18) -.0005(12) -.0077(14) .0090(13) C27 .0382(11) .0547(13) .0429(12) -.0011(9) -.0039(10) .0077(10) C28 .0461(13) .0630(15) .0571(14) -.0028(11) -.0025(11) .0164(12) C29 .0543(14) .0585(15) .0860(19) .0065(12) -.0077(14) .0145(14) C30 .0585(15) .0759(18) .0786(19) .0184(13) .0024(14) -.0029(15) C31 .0635(16) .0869(19) .0578(15) .0169(14) .0150(13) .0094(14) C32 .0530(13) .0638(14) .0538(14) .0075(11) .0076(12) .0161(12) C33 .0388(12) .0670(15) .0588(15) .0067(10) -.0081(11) -.0182(13) C34 .0599(15) .0544(15) .0769(18) .0007(11) .0133(13) -.0131(13) C35 .0717(18) .0596(17) .121(3) .0019(14) .0163(17) -.0006(18) C36 .084(2) .0581(19) .168(4) .0012(16) -.014(2) -.014(2) C37 .107(3) .079(2) .136(3) .023(2) -.025(3) -.051(2) C38 .0796(19) .089(2) .0779(19) .0243(16) -.0179(15) -.0352(17) O39 .0582(10) .0868(12) .0483(10) .0031(8) -.0009(8) -.0173(9) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag N1 N2 . 1.411(3) y N1 C15 . 1.443(3) y N1 C5 . 1.519(3) y N2 C3 . 1.288(3) y C3 C21 . 1.471(3) ? C3 C4 . 1.517(3) y C4 C27 . 1.523(3) y C4 C5 . 1.556(3) y C5 C6 . 1.525(3) ? C5 C12 . 1.540(3) ? C6 O7 . 1.460(2) y C6 C33 . 1.511(3) y O7 C13 . 1.364(3) y C8 C9 . 1.373(4) ? C8 C13 . 1.394(3) ? C9 C10 . 1.380(4) ? C10 C11 . 1.377(3) ? C11 C14 . 1.401(3) ? C12 O39 . 1.222(2) y C12 C14 . 1.468(3) ? C13 C14 . 1.391(3) ? C15 C16 . 1.375(4) ? C15 C20 . 1.387(4) ? C16 C17 . 1.392(4) ? C17 C18 . 1.367(5) ? C18 C19 . 1.368(5) ? C19 C20 . 1.384(4) ? C21 C22 . 1.383(3) ? C21 C26 . 1.393(3) ? C22 C23 . 1.384(3) ? C23 C24 . 1.371(3) ? C24 C25 . 1.373(4) ? C25 C26 . 1.381(3) ? C27 C28 . 1.388(3) ? C27 C32 . 1.391(3) ? C28 C29 . 1.379(3) ? C29 C30 . 1.380(4) ? C30 C31 . 1.371(4) ? C31 C32 . 1.379(3) ? C33 C38 . 1.388(3) ? C33 C34 . 1.391(3) ? C34 C35 . 1.372(3) ? C35 C36 . 1.367(4) ? C36 C37 . 1.375(5) ? C37 C38 . 1.380(5) ? _cod_database_code 2009059