#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003357.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_2003357 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 723 _journal_page_last 726 _publ_section_title ; Two Antithrombotic Quinazolone Derivatives ; _chemical_formula_sum 'C25 H25 N3 O' _chemical_formula_weight 383.48 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _symmetry_space_group_name_H-M 'C 2/c' _cell_length_a 19.053(6) _cell_length_b 11.451(3) _cell_length_c 19.309(3) _cell_angle_alpha 90.00 _cell_angle_beta 96.62(2) _cell_angle_gamma 90.00 _cell_volume 4184.6(19) _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 1.217 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.5418 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 44.07 _cell_measurement_theta_max 48.23 _exptl_absorpt_coefficient_mu 0.590 _cell_measurement_temperature 293(2) _exptl_crystal_description Octahedral _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_colour Pinkish _chemical_compound_source ? _diffrn_measurement_device AFC6S _diffrn_measurement_method '\w/2\q' _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 4257 _reflns_number_total 4130 _reflns_number_observed 2367 _reflns_observed_criterion >2sigma(I) _diffrn_reflns_av_R_equivalents 0.1021 _diffrn_reflns_theta_max 75.38 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 22 _diffrn_standards_number 3 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time ? _diffrn_standards_decay_% -2.24 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0578 _refine_ls_wR_factor_obs 0.1641 _refine_ls_wR_factor_all 0.2101 _refine_ls_goodness_of_fit_obs 1.123 _refine_ls_goodness_of_fit_all 1.041 _refine_ls_number_reflns 4124 _refine_ls_number_parameters 274 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme 'calc w = 1/[\s^2^(Fo^2^)+(0.0892P)^2^ +3.3572P] _refine_ls_shift/esd_max 0.047 _refine_diff_density_max 0.208 _refine_diff_density_min -0.206 _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0019(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0492 0.032 'N' 'N' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0311 0.018 'C' 'C' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0181 0.009 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000 ;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1989) ; ;PROCESS TEXSAN (Molecular Structure Corporation, 1992) ; loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O26 1 0.73376(13) -0.2050(2) 0.12354(14) 0.1015(9) N1 1 0.89828(12) 0.0228(2) 0.14793(12) 0.0587(6) N3 1 0.78907(12) -0.0482(2) 0.17795(11) 0.0601(6) N12 1 0.87928(14) 0.2333(2) 0.21058(12) 0.0604(6) H12 1 0.9263(17) 0.2197(26) 0.2164(15) 0.068(9) C2 1 0.84495(14) 0.0301(2) 0.18315(13) 0.0552(6) C4 1 0.7849(2) -0.1399(3) 0.1296(2) 0.0708(8) C5 1 0.8449(2) -0.1481(3) 0.08900(15) 0.0654(7) C6 1 0.8472(2) -0.2364(3) 0.0394(2) 0.0866(10) H6 1 0.8100(2) -0.2891(3) 0.0311(2) 0.106(4) C7 1 0.9046(2) -0.2448(3) 0.0029(2) 0.0897(11) H7 1 0.9061(2) -0.3028(3) -0.0306(2) 0.106(4) C8 1 0.9600(2) -0.1678(3) 0.0155(2) 0.0846(10) H8 1 0.9991(2) -0.1750(3) -0.0089(2) 0.106(4) C9 1 0.9580(2) -0.0808(3) 0.0637(2) 0.0735(8) H9 1 0.9957(2) -0.0291(3) 0.0716(2) 0.106(4) C10 1 0.89979(15) -0.0689(2) 0.10108(14) 0.0597(7) C11 1 0.84485(15) 0.1308(2) 0.23506(13) 0.0573(7) H11 1 0.79597(15) 0.1503(2) 0.24163(13) 0.052(7) C13 1 0.85167(14) 0.2954(2) 0.15089(13) 0.0524(6) C14 1 0.8978(2) 0.3671(3) 0.1185(2) 0.0676(8) C15 1 0.8691(2) 0.4367(3) 0.0641(2) 0.0857(10) H15 1 0.8989(2) 0.4851(3) 0.0422(2) 0.106(4) C16 1 0.7988(2) 0.4375(3) 0.0412(2) 0.0832(10) H16 1 0.7816(2) 0.4871(3) 0.0051(2) 0.106(4) C17 1 0.7528(2) 0.3648(3) 0.07132(14) 0.0657(8) C18 1 0.78011(15) 0.2938(2) 0.12613(13) 0.0565(7) H18 1 0.74998(15) 0.2442(2) 0.14677(13) 0.106(4) C19 1 0.7341(2) -0.0448(3) 0.22612(15) 0.0698(8) H19A 1 0.7567(2) -0.0277(3) 0.27261(15) 0.066(6) H19B 1 0.7131(2) -0.1218(3) 0.22742(15) 0.066(6) C20 1 0.67592(15) 0.0425(3) 0.20823(15) 0.0666(8) C21 1 0.6423(2) 0.0525(3) 0.1410(2) 0.0771(9) H21 1 0.6568(2) 0.0063(3) 0.1057(2) 0.106(4) C22 1 0.5877(2) 0.1303(4) 0.1261(2) 0.0944(11) H22 1 0.5650(2) 0.1353(4) 0.0809(2) 0.106(4) C23 1 0.5667(2) 0.2000(5) 0.1769(3) 0.1130(15) H23 1 0.5302(2) 0.2534(5) 0.1665(3) 0.106(4) C24 1 0.5996(2) 0.1905(5) 0.2431(3) 0.122(2) H24 1 0.5851(2) 0.2378(5) 0.2780(3) 0.106(4) C25 1 0.6536(2) 0.1126(4) 0.2593(2) 0.0952(12) H25 1 0.6752(2) 0.1071(4) 0.3049(2) 0.106(4) C27 1 0.8846(2) 0.0940(3) 0.3049(2) 0.0790(9) H27A 1 0.8641(9) 0.0237(13) 0.3207(7) 0.126(5) H27B 1 0.8813(12) 0.1549(10) 0.3385(4) 0.126(5) H27C 1 0.9333(3) 0.0804(22) 0.2993(3) 0.126(5) C28 1 0.9755(2) 0.3695(4) 0.1425(2) 0.1049(13) H28A 1 0.9938(3) 0.2913(4) 0.1440(13) 0.126(5) H28B 1 0.9833(2) 0.4035(21) 0.1882(6) 0.126(5) H28C 1 0.9993(3) 0.4154(19) 0.1107(8) 0.126(5) C29 1 0.6751(2) 0.3640(3) 0.0461(2) 0.0898(11) H29A 1 0.6487(2) 0.3496(22) 0.0847(3) 0.126(5) H29B 1 0.6653(3) 0.3036(15) 0.0119(10) 0.126(5) H29C 1 0.6616(3) 0.4383(8) 0.0257(12) 0.126(5) loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 O26 0.093(2) -0.0359(14) 0.0226(15) 0.091(2) -0.0272(15) 0.123(2) N1 0.0630(14) -0.0025(10) 0.0097(11) 0.0549(13) 0.0023(10) 0.0590(13) N3 0.0654(14) -0.0082(11) 0.0088(10) 0.0584(13) 0.0073(11) 0.0569(13) N12 0.065(2) -0.0059(11) 0.0027(11) 0.0573(13) 0.0039(10) 0.0578(13) C2 0.062(2) -0.0042(12) 0.0033(12) 0.0520(14) 0.0107(11) 0.0504(14) C4 0.075(2) -0.011(2) 0.004(2) 0.058(2) -0.0011(15) 0.078(2) C5 0.074(2) 0.0019(14) 0.0062(14) 0.060(2) 0.0020(13) 0.062(2) C6 0.094(2) -0.004(2) 0.005(2) 0.070(2) -0.017(2) 0.095(3) C7 0.108(3) 0.012(2) 0.017(2) 0.080(2) -0.018(2) 0.083(2) C8 0.092(2) 0.015(2) 0.022(2) 0.082(2) 0.001(2) 0.083(2) C9 0.075(2) 0.004(2) 0.016(2) 0.072(2) 0.003(2) 0.075(2) C10 0.066(2) 0.0023(13) 0.0060(13) 0.0544(15) 0.0103(12) 0.059(2) C11 0.063(2) -0.0029(13) 0.0065(12) 0.058(2) 0.0070(12) 0.0511(14) C13 0.069(2) -0.0027(11) 0.0176(12) 0.0429(12) -0.0050(10) 0.0484(14) C14 0.077(2) -0.0117(15) 0.0232(14) 0.062(2) 0.0009(14) 0.067(2) C15 0.108(3) -0.018(2) 0.033(2) 0.078(2) 0.017(2) 0.076(2) C16 0.113(3) 0.002(2) 0.016(2) 0.069(2) 0.017(2) 0.069(2) C17 0.085(2) 0.0074(15) 0.0109(13) 0.062(2) 0.0008(13) 0.0501(15) C18 0.069(2) -0.0014(12) 0.0141(12) 0.0539(15) -0.0014(11) 0.0482(15) C19 0.080(2) -0.021(2) 0.0173(14) 0.075(2) 0.0122(14) 0.056(2) C20 0.058(2) -0.0187(15) 0.0197(13) 0.085(2) 0.0041(15) 0.060(2) C21 0.075(2) -0.011(2) 0.014(2) 0.092(2) 0.001(2) 0.066(2) C22 0.068(2) -0.004(2) 0.005(2) 0.128(3) 0.011(2) 0.087(3) C23 0.068(2) 0.015(2) 0.026(2) 0.156(4) 0.008(3) 0.118(4) C24 0.088(3) 0.018(3) 0.038(3) 0.177(5) -0.026(3) 0.108(3) C25 0.075(2) -0.005(2) 0.025(2) 0.146(4) -0.013(2) 0.069(2) C27 0.095(2) -0.007(2) -0.002(2) 0.084(2) 0.011(2) 0.055(2) C28 0.087(3) -0.029(2) 0.024(2) 0.117(3) 0.019(3) 0.114(3) C29 0.098(3) 0.017(2) -0.002(2) 0.097(3) 0.007(2) 0.071(2)