#------------------------------------------------------------------------------ #$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012266.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_2012266 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1225 _journal_page_last 1227 _publ_section_title ; 4,5-Dihydro-7,8-dimethoxy-1-phenyl-3H-2,3-benzodiazepin-4-one ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Bruno, Giuseppe' "Nicol\'o, Francesco" 'Rotondo, Archimede' 'Gitto, Rosaria' "Zappal\'a, Maria" _chemical_name_common 'Ortho dimethoxybenzo-phenyldiazotropone' _chemical_formula_moiety 'C17 H16 N2 O3' _chemical_formula_sum 'C17 H16 N2 O3' _chemical_formula_weight 296.32 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 8.207(2) _cell_length_b 10.312(2) _cell_length_c 17.236(2) _cell_angle_alpha 90 _cell_angle_beta 95.600(10) _cell_angle_gamma 90 _cell_volume 1451.7(5) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 1.356 _diffrn_ambient_temperature 298(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 C1 .44184(17) .62315(14) .58707(9) .0392(4) Uani d . 1 . . C O1 .56570(12) .64626(10) .55456(7) .0502(3) Uani d . 1 . . O N2 .33046(15) .53575(13) .55707(9) .0431(4) Uani d . 1 . . N H2 .360(2) .4848(18) .5208(11) .066(6) Uiso d . 1 . . H N3 .19281(14) .48951(12) .58928(8) .0418(3) Uani d . 1 . . N C4 .09083(17) .56974(14) .61556(9) .0349(4) Uani d . 1 . . C C5 .10517(16) .71263(13) .61856(8) .0324(3) Uani d . 1 . . C C6 .25402(16) .77126(14) .64210(8) .0329(3) Uani d . 1 . . C C7 .40348(16) .68860(15) .66093(9) .0398(4) Uani d . 1 . . C H7A .4951 .7419 .6814 .048 Uiso calc R 1 . . H H7B .383 .6243 .6999 .048 Uiso calc R 1 . . H C8 .26573(16) .90642(14) .64534(8) .0360(4) Uani d . 1 . . C H8 .3653 .9453 .662 .043 Uiso calc R 1 . . H C9 .13049(17) .98247(13) .62402(8) .0344(4) Uani d . 1 . . C C10 -.01944(15) .92377(14) .59857(8) .0318(3) Uani d . 1 . . C C11 -.03263(16) .79086(14) .59738(8) .0332(3) Uani d . 1 . . C H11 -.1333 .7523 .5825 .04 Uiso calc R 1 . . H C12 -.05541(16) .50662(13) .64471(9) .0361(4) Uani d . 1 . . C C13 -.11398(19) .38906(15) .61385(10) .0489(4) Uani d . 1 . . C H13 -.0617 .3488 .5748 .059 Uiso calc R 1 . . H C14 -.2495(2) .33216(17) .64108(12) .0632(5) Uani d . 1 . . C H14 -.2881 .2537 .62 .076 Uiso calc R 1 . . H C15 -.3284(2) .38962(17) .69880(11) .0574(5) Uani d . 1 . . C H15 -.4208 .3511 .7161 .069 Uiso calc R 1 . . H C16 -.26981(19) .50438(16) .73070(10) .0478(4) Uani d . 1 . . C H16 -.3209 .543 .7707 .057 Uiso calc R 1 . . H C17 -.13526(17) .56232(15) .70350(9) .0401(4) Uani d . 1 . . C H17 -.0972 .6406 .7251 .048 Uiso calc R 1 . . H O2 .12966(12) 1.11411(10) .62487(7) .0481(3) Uani d . 1 . . O C18 .27701(19) 1.17974(16) .65132(10) .0524(4) Uani d . 1 . . C H18A .259 1.2717 .6488 .079 Uiso calc R 1 . . H H18B .3611 1.1569 .6188 .079 Uiso calc R 1 . . H H18C .3105 1.155 .7042 .079 Uiso calc R 1 . . H O3 -.14385(11) 1.00856(9) .57731(6) .0418(3) Uani d . 1 . . O C19 -.30176(18) .95579(17) .55732(11) .0521(5) Uani d . 1 . . C H19A -.3779 1.0247 .5436 .078 Uiso calc R 1 . . H H19B -.336 .9088 .601 .078 Uiso calc R 1 . . H H19C -.2985 .8981 .5138 .078 Uiso calc R 1 . . H 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 .0325(8) .0317(9) .0543(10) .0061(7) .0089(7) .0012(7) O1 .0402(6) .0439(7) .0694(8) -.0028(5) .0198(5) -.0096(6) N2 .0391(7) .0366(8) .0565(9) -.0011(6) .0189(6) -.0107(7) N3 .0386(7) .0325(7) .0563(9) .0015(6) .0153(6) -.0026(6) C4 .0346(8) .0303(8) .0400(9) .0016(7) .0048(6) -.0014(7) C5 .0327(7) .0285(8) .0371(8) .0009(6) .0089(6) -.0010(7) C6 .0325(8) .0320(8) .0350(8) .0035(6) .0071(6) -.0019(7) C7 .0339(8) .0373(9) .0484(10) .0050(7) .0044(7) -.0028(7) C8 .0303(8) .0355(9) .0423(9) -.0029(6) .0045(6) -.0052(7) C9 .0374(8) .0266(8) .0399(9) .0002(6) .0076(7) -.0006(7) C10 .0296(7) .0318(8) .0346(8) .0035(6) .0061(6) .0016(6) C11 .0278(7) .0331(8) .0391(8) -.0023(6) .0055(6) -.0014(7) C12 .0346(8) .0285(8) .0451(9) .0018(6) .0039(7) .0052(7) C13 .0502(9) .0319(9) .0657(11) -.0016(8) .0117(8) -.0032(8) C14 .0595(11) .0369(10) .0941(15) -.0148(9) .0118(10) .0001(10) C15 .0476(10) .0467(11) .0797(14) -.0067(9) .0158(9) .0193(10) C16 .0443(9) .0513(11) .0494(11) .0034(8) .0126(8) .0121(8) C17 .0385(8) .0376(9) .0444(9) .0007(7) .0049(7) .0007(7) O2 .0446(6) .0258(6) .0725(8) -.0016(5) -.0011(5) -.0018(5) C18 .0522(10) .0334(9) .0703(12) -.0088(8) -.0006(8) -.0044(9) O3 .0332(5) .0333(6) .0583(7) .0049(5) .0008(5) .0039(5) C19 .0348(8) .0514(11) .0678(12) .0046(8) -.0058(8) -.0032(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 C1 O1 . 1.231(2) yes C1 N2 . 1.350(2) yes C1 C7 . 1.501(2) yes N2 N3 . 1.391(2) yes N3 C4 . 1.290(2) yes C4 C5 . 1.479(2) yes C4 C12 . 1.495(2) no C5 C6 . 1.388(2) yes C5 C11 . 1.4080(19) ? C6 C8 . 1.398(2) ? C6 C7 . 1.503(2) yes C8 C9 . 1.3793(19) ? O2 C9 . 1.358(2) yes O3 C10 . 1.367(2) yes O2 C18 . 1.421(2) yes O3 C19 . 1.417(2) yes C9 C10 . 1.4027(19) ? C10 C11 . 1.375(2) ? C12 C17 . 1.384(2) ? C12 C13 . 1.391(2) ? C13 C14 . 1.380(2) ? C14 C15 . 1.373(2) ? C15 C16 . 1.372(2) ? C16 C17 . 1.377(2) ? N2 H2 . .87(2) ? C7 H7A . .97 ? C7 H7B . .97 ? C8 H8 . .93 ? C11 H11 . .93 ? C13 H13 . .93 ? C14 H14 . .93 ? C15 H15 . .93 ? C16 H16 . .93 ? C17 H17 . .93 ? C18 H18A . .96 ? C18 H18B . .96 ? C18 H18C . .96 ? C19 H19A . .96 ? C19 H19B . .96 ? C19 H19C . .96 ? _cod_database_code 2012266