#------------------------------------------------------------------------------ #$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008990.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_2008990 _journal_name_full 'Acta Crystallographica' _journal_year 1999 _journal_volume C55 _journal_page_first 1579 _journal_page_last 1581 _publ_section_title ; 1,3a,5-Triphenyl-3a,4,5,6-tetrahydro-1,2,4-oxadiazolo[4,5-a]- [1,5]benzodiazepine ; loop_ _publ_author_name 'Xu, Jiaxi' 'Jin, Sheng' _chemical_name_common '[1,2,4]oxadiazolo[4,5-a][1,5]benzodiazepine' _chemical_formula_moiety 'C28 H23 N3 O' _chemical_formula_sum 'C28 H23 N3 O' _chemical_formula_weight 417.49 _symmetry_cell_setting 'Triclinic' _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.961(2) _cell_length_b 11.775(2) _cell_length_c 10.452(2) _cell_angle_alpha 112.60(3) _cell_angle_beta 108.47(3) _cell_angle_gamma 65.02(3) _cell_volume 1109.5(3) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.250 _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 O1 0.81540(16) 0.18285(14) 0.45992(14) 0.0455(4) Uani d . 1 . . O N1 0.48172(18) 0.11765(15) 0.13362(17) 0.0382(4) Uani d . 1 . . N H1 0.4171 0.0732 0.0584 0.080 Uiso d . 1 . . H N2 0.66635(17) 0.24951(15) 0.27383(17) 0.0354(4) Uani d . 1 . . N N3 0.8549(2) 0.27292(17) 0.43484(19) 0.0467(5) Uani d . 1 . . N C1 0.5229(2) 0.32263(18) 0.26079(19) 0.0335(5) Uani d . 1 . . C C2 0.4741(2) 0.45834(19) 0.3182(2) 0.0402(5) Uani d . 1 . . C H2 0.5350 0.5027 0.3715 0.048 Uiso calc R 1 . . H C3 0.3344(3) 0.5270(2) 0.2956(3) 0.0526(6) Uani d . 1 . . C H3 0.3018 0.6177 0.3326 0.063 Uiso calc R 1 . . H C4 0.2442(3) 0.4616(2) 0.2187(3) 0.0578(7) Uani d . 1 . . C H4 0.1507 0.5080 0.2024 0.069 Uiso calc R 1 . . H C5 0.2920(2) 0.3275(2) 0.1660(2) 0.0488(6) Uani d . 1 . . C H5 0.2300 0.2838 0.1155 0.059 Uiso calc R 1 . . H C6 0.4310(2) 0.25607(18) 0.18671(19) 0.0357(5) Uani d . 1 . . C C7 0.5351(2) 0.04409(19) 0.2402(2) 0.0399(5) Uani d . 1 . . C H7 0.5960 -0.0434 0.1974 0.048 Uiso calc R 1 . . H C8 0.6221(2) 0.1081(2) 0.3684(2) 0.0404(5) Uani d . 1 . . C H8A 0.6695 0.0510 0.4285 0.049 Uiso calc R 1 . . H H8B 0.5628 0.1893 0.4214 0.049 Uiso calc R 1 . . H C9 0.7267(2) 0.13701(19) 0.3311(2) 0.0367(5) Uani d . 1 . . C C10 0.7644(2) 0.31138(19) 0.3325(2) 0.0386(5) Uani d . 1 . . C C11 0.7689(2) 0.4064(2) 0.2769(2) 0.0451(6) Uani d . 1 . . C C12 0.7015(3) 0.4132(2) 0.1416(2) 0.0506(6) Uani d . 1 . . C H12 0.6525 0.3576 0.0855 0.061 Uiso calc R 1 . . H C13 0.7072(3) 0.5024(2) 0.0901(3) 0.0626(7) Uani d . 1 . . C H13 0.6603 0.5077 0.0001 0.075 Uiso calc R 1 . . H C14 0.7809(3) 0.5827(3) 0.1702(3) 0.0741(8) Uani d . 1 . . C H14 0.7850 0.6418 0.1343 0.089 Uiso calc R 1 . . H C15 0.8491(4) 0.5764(3) 0.3035(3) 0.0829(10) Uani d . 1 . . C H15 0.8996 0.6311 0.3580 0.099 Uiso calc R 1 . . H C16 0.8425(3) 0.4886(3) 0.3572(3) 0.0670(8) Uani d . 1 . . C H16 0.8882 0.4852 0.4481 0.080 Uiso calc R 1 . . H C17 0.8177(2) 0.01697(18) 0.2372(2) 0.0384(5) Uani d . 1 . . C C18 0.8253(2) 0.0100(2) 0.1048(2) 0.0475(6) Uani d . 1 . . C H18 0.7714 0.0804 0.0685 0.057 Uiso calc R 1 . . H C19 0.9122(3) -0.1005(2) 0.0258(3) 0.0607(7) Uani d . 1 . . C H19 0.9182 -0.1035 -0.0623 0.073 Uiso calc R 1 . . H C20 0.9902(3) -0.2068(2) 0.0776(3) 0.0662(8) Uani d . 1 . . C H20 1.0470 -0.2822 0.0236 0.079 Uiso calc R 1 . . H C21 0.9832(3) -0.2003(2) 0.2094(3) 0.0634(7) Uani d . 1 . . C H21 1.0362 -0.2712 0.2450 0.076 Uiso calc R 1 . . H C22 0.8983(2) -0.0899(2) 0.2887(3) 0.0496(6) Uani d . 1 . . C H22 0.8947 -0.0865 0.3778 0.060 Uiso calc R 1 . . H C23 0.4217(2) 0.0254(2) 0.2744(2) 0.0455(6) Uani d . 1 . . C C24 0.3251(3) 0.1294(3) 0.3500(3) 0.0590(7) Uani d . 1 . . C H24 0.3342 0.2116 0.3882 0.071 Uiso calc R 1 . . H C25 0.2152(3) 0.1115(3) 0.3687(3) 0.0710(8) Uani d . 1 . . C H25 0.1507 0.1820 0.4185 0.085 Uiso calc R 1 . . H C26 0.2013(3) -0.0074(4) 0.3151(3) 0.0785(9) Uani d . 1 . . C H26 0.1265 -0.0182 0.3267 0.094 Uiso calc R 1 . . H C27 0.2973(4) -0.1125(3) 0.2434(3) 0.0780(9) Uani d . 1 . . C H27 0.2891 -0.1950 0.2085 0.094 Uiso calc R 1 . . H C28 0.4069(3) -0.0948(3) 0.2232(3) 0.0598(7) Uani d . 1 . . C H28 0.4713 -0.1660 0.1739 0.072 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 O1 0.0421(10) 0.0492(8) 0.0425(8) -0.0156(8) -0.0022(7) 0.0190(7) N1 0.0415(11) 0.0350(9) 0.0378(9) -0.0112(8) 0.0110(8) 0.0094(7) N2 0.0287(10) 0.0338(9) 0.0434(9) -0.0084(8) 0.0056(8) 0.0145(7) N3 0.0415(12) 0.0485(10) 0.0492(11) -0.0169(9) 0.0049(9) 0.0145(9) C1 0.0294(12) 0.0360(10) 0.0327(10) -0.0044(9) 0.0068(9) 0.0141(8) C2 0.0415(14) 0.0367(11) 0.0396(11) -0.0082(10) 0.0120(10) 0.0106(9) C3 0.0497(16) 0.0379(12) 0.0646(15) 0.0019(12) 0.0236(13) 0.0175(11) C4 0.0340(14) 0.0517(14) 0.0828(17) 0.0037(12) 0.0158(13) 0.0312(13) C5 0.0308(13) 0.0537(13) 0.0621(14) -0.0122(11) 0.0022(11) 0.0247(11) C6 0.0353(13) 0.0369(10) 0.0349(10) -0.0084(10) 0.0079(9) 0.0137(8) C7 0.0367(13) 0.0346(10) 0.0496(12) -0.0053(10) 0.0140(10) 0.0163(9) C8 0.0346(13) 0.0403(11) 0.0466(12) -0.0043(10) 0.0094(10) 0.0207(9) C9 0.0307(12) 0.0363(11) 0.0395(11) -0.0075(10) 0.0000(9) 0.0170(9) C10 0.0319(12) 0.0374(10) 0.0424(11) -0.0081(10) 0.0085(10) 0.0103(9) C11 0.0389(14) 0.0418(11) 0.0546(13) -0.0115(11) 0.0129(11) 0.0134(10) C12 0.0473(15) 0.0535(13) 0.0554(14) -0.0178(12) 0.0120(12) 0.0176(11) C13 0.0678(19) 0.0685(16) 0.0640(15) -0.0240(15) 0.0159(14) 0.0284(13) C14 0.090(2) 0.0687(17) 0.086(2) -0.0325(17) 0.0259(18) 0.0322(15) C15 0.101(3) 0.0764(19) 0.092(2) -0.0581(19) 0.011(2) 0.0212(17) C16 0.072(2) 0.0724(17) 0.0697(16) -0.0433(16) -0.0044(15) 0.0278(14) C17 0.0289(12) 0.0358(11) 0.0481(12) -0.0077(10) 0.0052(10) 0.0149(9) C18 0.0396(14) 0.0457(12) 0.0482(13) -0.0070(11) 0.0072(11) 0.0138(10) C19 0.0509(17) 0.0624(15) 0.0561(15) -0.0171(14) 0.0177(13) 0.0006(12) C20 0.0366(15) 0.0444(14) 0.091(2) -0.0074(12) 0.0166(14) -0.0040(13) C21 0.0418(16) 0.0413(13) 0.097(2) -0.0026(12) 0.0135(15) 0.0224(13) C22 0.0360(14) 0.0440(12) 0.0680(15) -0.0048(11) 0.0086(12) 0.0263(11) C23 0.0416(14) 0.0537(13) 0.0494(12) -0.0173(12) 0.0036(11) 0.0262(11) C24 0.0547(18) 0.0667(16) 0.0643(16) -0.0176(14) 0.0222(14) 0.0228(13) C25 0.0544(19) 0.105(2) 0.0664(17) -0.0265(18) 0.0184(14) 0.0328(16) C26 0.070(2) 0.136(3) 0.0623(17) -0.061(2) 0.0005(16) 0.0429(19) C27 0.092(3) 0.098(2) 0.0745(19) -0.064(2) -0.0004(18) 0.0337(18) C28 0.0618(18) 0.0614(16) 0.0665(16) -0.0292(14) 0.0074(13) 0.0236(13) 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 O1 N3 . 1.434(2) yes O1 C9 . 1.450(2) yes N1 C6 . 1.417(2) yes N1 C7 . 1.495(3) yes N2 C10 . 1.401(3) yes N2 C1 . 1.430(3) yes N2 C9 . 1.473(2) yes N3 C10 . 1.286(3) yes C1 C6 . 1.391(3) yes C1 C2 . 1.394(3) no C2 C3 . 1.388(3) no C3 C4 . 1.371(3) no C4 C5 . 1.373(3) no C5 C6 . 1.387(3) no C7 C8 . 1.515(3) yes C7 C23 . 1.516(3) yes C8 C9 . 1.515(3) yes C9 C17 . 1.523(3) yes C10 C11 . 1.469(3) no C11 C16 . 1.378(3) no C11 C12 . 1.388(3) no C12 C13 . 1.381(3) no C13 C14 . 1.362(4) no C14 C15 . 1.371(4) no C15 C16 . 1.387(4) no C17 C18 . 1.382(3) no C17 C22 . 1.391(3) no C18 C19 . 1.381(3) no C19 C20 . 1.384(4) no C20 C21 . 1.375(4) no C21 C22 . 1.371(3) no C23 C28 . 1.368(3) no C23 C24 . 1.392(3) no C24 C25 . 1.390(4) no C25 C26 . 1.349(4) no C26 C27 . 1.374(4) no C27 C28 . 1.392(4) no