#------------------------------------------------------------------------------ #$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $ #$Revision: 5310 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008915.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_2008915 loop_ _publ_author_name 'Aatif, A.' 'Baouid, A.' 'Hasnaoui, H.' 'Benharref, A.' 'Pierrot, M.' _publ_section_title ; 8-m\'ethyl-1,3-diph\'enyl-4,5,6,6a,7,8-hexahydrocyclopenta[b] [1,2,4]triazolo[4,3-a]benzodiaz\'epin-7-one ; _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1528 _journal_page_last 1530 _journal_volume 55 _journal_year 1999 _chemical_formula_sum 'C26 H24 N4 O' _chemical_formula_weight 408.5 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 115.234(2) _cell_angle_beta 107.660(3) _cell_angle_gamma 95.643(3) _cell_formula_units_Z 2 _cell_length_a 8.8118(4) _cell_length_b 11.6060(6) _cell_length_c 12.1748(7) _cell_measurement_temperature 298 _cell_volume 1035.1(2) _exptl_crystal_density_diffrn 1.311 _exptl_crystal_density_meas none _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2008915 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,-z 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 N4 0.0349(2) 0.0296(3) 0.0362(3) 0.0094(2) 0.0177(2) 0.0120(2) O27 0.0334(2) 0.0637(3) 0.0668(3) 0.0126(2) 0.0082(2) 0.0301(3) N2 0.0432(3) 0.0330(3) 0.0461(3) 0.0138(2) 0.0231(2) 0.0164(2) N9 0.0386(3) 0.0416(3) 0.0437(3) 0.0101(2) 0.0079(2) 0.0249(3) N1 0.0511(3) 0.0329(3) 0.0566(3) 0.0151(2) 0.0356(3) 0.0189(3) C20 0.0405(3) 0.0326(3) 0.0298(3) 0.0103(3) 0.0160(3) 0.0118(2) C13a 0.0356(3) 0.0313(3) 0.0384(3) 0.0107(2) 0.0190(3) 0.0156(3) C5 0.0340(3) 0.0452(4) 0.0479(4) 0.0108(3) 0.0153(3) 0.0209(3) C10a 0.0396(3) 0.0325(3) 0.0376(3) 0.0104(3) 0.0157(3) 0.0146(3) C19 0.0415(3) 0.0531(4) 0.0451(4) 0.0170(3) 0.0208(3) 0.0228(3) C3 0.0326(3) 0.0320(3) 0.0319(3) 0.0094(2) 0.0130(2) 0.0115(2) C11 0.0571(4) 0.0308(3) 0.0434(4) 0.0148(3) 0.0248(3) 0.0141(3) C4a 0.0333(3) 0.0289(3) 0.0362(3) 0.0088(2) 0.0158(2) 0.0135(2) C12 0.0740(5) 0.0480(4) 0.0580(4) 0.0340(3) 0.0343(4) 0.0299(3) C8a 0.0374(3) 0.0299(3) 0.0390(3) 0.0095(2) 0.0157(3) 0.0159(3) C25 0.0479(4) 0.0462(4) 0.0526(4) 0.0191(3) 0.0241(3) 0.0258(3) C23 0.0845(5) 0.0398(4) 0.0485(4) 0.0124(4) 0.0276(4) 0.0246(3) C21 0.0425(3) 0.0383(3) 0.0395(3) 0.0071(3) 0.0116(3) 0.0149(3) C13 0.0458(3) 0.0439(4) 0.0456(4) 0.0176(3) 0.0214(3) 0.0254(3) C10 0.0352(3) 0.0331(3) 0.0389(3) 0.0087(3) 0.0102(3) 0.0120(3) C8 0.0576(4) 0.0426(4) 0.0442(4) 0.0126(3) 0.0263(3) 0.0211(3) C14 0.0333(3) 0.0449(3) 0.0343(3) 0.0082(3) 0.0136(3) 0.0197(3) C22 0.0593(4) 0.0430(4) 0.0412(4) -.0015(3) 0.0153(3) 0.0171(3) C15 0.0576(4) 0.0454(4) 0.0481(4) 0.0080(3) 0.0260(3) 0.0218(3) C6 0.0383(3) 0.0523(4) 0.0728(5) 0.0181(3) 0.0283(3) 0.0318(4) C26 0.0618(4) 0.0598(5) 0.0748(5) 0.0131(4) 0.0069(4) 0.0464(4) C7 0.0568(4) 0.0468(4) 0.0671(5) 0.0202(3) 0.0419(4) 0.0296(3) C18 0.0608(5) 0.0813(6) 0.0661(5) 0.0271(4) 0.0427(4) 0.0400(4) C16 0.0668(5) 0.0580(5) 0.0677(5) 0.0011(4) 0.0280(4) 0.0329(4) C17 0.0638(5) 0.0898(6) 0.0853(6) 0.0130(4) 0.0445(5) 0.0532(5) C24 0.0776(5) 0.0571(5) 0.0688(5) 0.0364(4) 0.0370(4) 0.0426(4) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy N4 0.08109(6) 0.13929(4) 0.23202(4) 0.0390(2) Uij 1.00 O27 0.49858(5) 0.30180(5) 0.53990(5) 0.0655(3) Uij 1.00 N2 0.28111(6) 0.07522(5) 0.16259(5) 0.0467(3) Uij 1.00 N9 0.24002(6) 0.20636(5) 0.50081(5) 0.0480(3) Uij 1.00 N1 0.28663(6) 0.20508(5) 0.18532(5) 0.0526(3) Uij 1.00 C20 0.11539(7) -0.08854(6) 0.18192(5) 0.0397(3) Uij 1.00 C13a 0.18546(7) 0.26330(5) 0.25945(6) 0.0401(3) Uij 1.00 C5 -0.18110(7) 0.13295(6) 0.25950(6) 0.0496(3) Uij 1.00 C10a 0.28872(7) 0.35634(6) 0.40902(6) 0.0425(3) Uij 1.00 C19 0.46551(8) 0.18606(7) 0.06798(6) 0.0533(3) Uij 1.00 C3 0.16282(7) 0.04230(5) 0.19419(5) 0.0378(3) Uij 1.00 C11 0.18657(8) 0.45383(6) 0.45472(6) 0.0501(3) Uij 1.00 C4a -0.01212(7) 0.14932(5) 0.31255(5) 0.0380(3) Uij 1.00 C12 0.11252(9) 0.47531(7) 0.33687(7) 0.0662(4) Uij 1.00 C8a 0.06555(7) 0.18283(5) 0.44368(6) 0.0409(3) Uij 1.00 C25 0.23589(8) -0.15059(6) 0.21300(7) 0.0553(4) Uij 1.00 C23 0.02860(10) -0.34195(7) 0.14698(7) 0.0650(4) Uij 1.00 C21 -0.04959(7) -0.15448(6) 0.13584(6) 0.0477(3) Uij 1.00 C13 0.08113(7) 0.34640(6) 0.21474(6) 0.0506(3) Uij 1.00 C10 0.35029(7) 0.28601(6) 0.48755(6) 0.0429(3) Uij 1.00 C8 -0.02907(8) 0.19399(6) 0.51870(6) 0.0544(4) Uij 1.00 C14 0.39716(7) 0.26493(6) 0.15255(6) 0.0432(3) Uij 1.00 C22 -0.09196(8) -0.28018(7) 0.11885(6) 0.0566(4) Uij 1.00 C15 0.43968(8) 0.40005(7) 0.19762(7) 0.0576(4) Uij 1.00 C6 -0.27336(8) 0.14696(7) 0.33650(7) 0.0621(4) Uij 1.00 C26 0.30594(9) 0.14462(8) 0.58066(8) 0.0758(4) Uij 1.00 C7 -0.19644(9) 0.17684(7) 0.46495(7) 0.0628(4) Uij 1.00 C18 0.57109(9) 0.24091(9) 0.02925(8) 0.0767(5) Uij 1.00 C16 0.54390(10) 0.45377(8) 0.15715(8) 0.0740(4) Uij 1.00 C17 0.61050(10) 0.37526(9) 0.07314(9) 0.0885(5) Uij 1.00 C24 0.19260(10) -0.27666(7) 0.19538(8) 0.0738(5) Uij 1.00 H5 -0.2322 0.1135 0.1689 0.050 Uiso 1.00 H19 0.43901 0.09246 0.03618 0.05000 Uiso 1.00 H11A 0.25487 0.53683 0.52982 0.05000 Uiso 1.00 H11B 0.10067 0.41833 0.47262 0.05000 Uiso 1.00 H10a 0.39933 0.40745 0.42651 0.05000 Uiso 1.00 H12A 0.18962 0.54421 0.34077 0.05000 Uiso 1.00 H12B 0.01182 0.49781 0.33367 0.05000 Uiso 1.00 H25 0.34829 -0.10379 0.24630 0.05000 Uiso 1.00 H23 -0.00688 -0.43045 0.13198 0.05000 Uiso 1.00 H21 -0.13489 -0.11158 0.11654 0.05000 Uiso 1.00 H13A -0.03297 0.30130 0.17374 0.05000 Uiso 1.00 H13B 0.11603 0.36470 0.15434 0.05000 Uiso 1.00 H8 0.02113 0.21379 0.60870 0.05000 Uiso 1.00 H22 -0.20816 -0.32478 0.08785 0.05000 Uiso 1.00 H15 0.39578 0.45545 0.25632 0.05000 Uiso 1.00 H6 -0.38996 0.13736 0.30080 0.05000 Uiso 1.00 H26A 0.21444 0.09212 0.58256 0.05000 Uiso 0.50 H26B 0.37354 0.21142 0.66866 0.05000 Uiso 0.50 H26C 0.36704 0.08922 0.54276 0.05000 Uiso 0.50 H7 -0.25994 0.18604 0.51865 0.05000 Uiso 1.00 H18 0.61819 0.18401 -0.02835 0.05000 Uiso 1.00 H16 0.57473 0.54747 0.18955 0.05000 Uiso 1.00 H17 0.68515 0.41356 0.04544 0.05000 Uiso 1.00 H24 0.27248 -0.32066 0.21598 0.05000 Uiso 1.00 H26D 0.4265 0.1750 0.6053 0.050 Uiso 0.50 H26E 0.24494 0.04502 0.52506 0.05000 Uiso 0.50 H26F 0.294 0.200 0.666 0.050 Uiso 0.50 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 N4 C13a . . 1.4740(10) yes N4 C3 . . 1.3840(10) yes N4 C4a . . 1.4350(10) yes O27 C10 . . 1.2230(10) no N2 N1 . . 1.4040(10) yes N2 C3 . . 1.2930(10) yes N9 C8a . . 1.4240(10) yes N9 C10 . . 1.3680(10) yes N9 C26 . . 1.459(2) no N1 C13a . . 1.4670(10) yes N1 C14 . . 1.3890(10) no C20 C3 . . 1.4650(10) no C20 C25 . . 1.3890(10) no C20 C21 . . 1.3910(10) no C13a C10a . . 1.5600(10) yes C13a C13 . . 1.5460(10) yes C5 C4a . . 1.3880(10) no C5 C6 . . 1.3870(10) no C10a C11 . . 1.5390(10) yes C10a C10 . . 1.5210(10) yes C19 C14 . . 1.3940(10) no C19 C18 . . 1.378(2) no C11 C12 . . 1.5220(10) yes C4a C8a . . 1.3870(10) yes C12 C13 . . 1.5160(10) yes C8a C8 . . 1.3890(10) no C25 C24 . . 1.3800(10) no C23 C22 . . 1.378(2) no C23 C24 . . 1.377(2) no C21 C22 . . 1.3780(10) no C8 C7 . . 1.3740(10) no C14 C15 . . 1.3880(10) no C15 C16 . . 1.378(2) no C6 C7 . . 1.369(2) no C18 C17 . . 1.381(2) no C16 C17 . . 1.377(2) no