data_2003358 _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 'C17 H15 N3 O' _chemical_formula_weight 277.33 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _symmetry_space_group_name_H-M 'P 21/c' _cell_length_a 7.423(1) _cell_length_b 20.540(1) _cell_length_c 9.1829(7) _cell_angle_alpha 90.00 _cell_angle_beta 101.448(8) _cell_angle_gamma 90.00 _cell_volume 1372.3(3) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.342 _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 48.08 _cell_measurement_theta_max 49.88 _exptl_absorpt_coefficient_mu 0.688 _cell_measurement_temperature 293(2) _exptl_crystal_description Cubic _exptl_crystal_size_max 0.600 _exptl_crystal_size_mid 0.550 _exptl_crystal_size_min 0.400 _exptl_crystal_colour Brownish _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 2959 _reflns_number_total 2759 _reflns_number_observed 2209 _reflns_observed_criterion >2sigma(I) _diffrn_reflns_av_R_equivalents 0.0159 _diffrn_reflns_theta_max 37.54 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_interval_time ? _diffrn_standards_decay_% -1.73 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0530 _refine_ls_wR_factor_obs 0.1454 _refine_ls_wR_factor_all 0.1602 _refine_ls_goodness_of_fit_obs 1.167 _refine_ls_goodness_of_fit_all 1.122 _refine_ls_number_reflns 2755 _refine_ls_number_parameters 193 _refine_ls_hydrogen_treatment refU _refine_ls_weighting_scheme 'calc w = 1/[\s^2^(Fo^2^)+(0.0711P)^2^ +0.4583P] _refine_ls_shift/esd_max -0.002 _refine_diff_density_max 0.272 _refine_diff_density_min -0.293 _refine_ls_extinction_method 'SHELXL93 (Sheldrick, 1994)' _refine_ls_extinction_coef 0.0177(13) 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 O21 1 0.2943(3) 0.35395(8) 0.3598(2) 0.0755(5) N1 1 0.2728(3) 0.51119(8) 0.6324(2) 0.0552(4) N4 1 0.2911(2) 0.35880(8) 0.8116(2) 0.0539(4) N6 1 0.3062(2) 0.39911(7) 0.5868(2) 0.0477(4) C2 1 0.3017(3) 0.45209(9) 0.6770(2) 0.0470(4) C3 1 0.3354(3) 0.42810(10) 0.8331(2) 0.0549(5) H3A 1 0.4625(3) 0.43448(10) 0.8823(2) 0.061(3) H3B 1 0.2555(3) 0.44940(10) 0.8901(2) 0.061(3) C5 1 0.3427(3) 0.33938(9) 0.6740(2) 0.0549(5) H5A 1 0.2676(3) 0.30356(9) 0.6273(2) 0.061(3) H5B 1 0.4713(3) 0.32720(9) 0.6894(2) 0.061(3) C7 1 0.2833(3) 0.40249(10) 0.4345(2) 0.0516(5) C8 1 0.2428(3) 0.46858(10) 0.3788(2) 0.0504(5) C9 1 0.2048(3) 0.48062(13) 0.2262(3) 0.0653(6) H9 1 0.2060(3) 0.44641(13) 0.1601(3) 0.077(3) C10 1 0.1660(3) 0.54229(14) 0.1731(3) 0.0743(7) H10 1 0.1388(3) 0.54992(14) 0.0712(3) 0.077(3) C11 1 0.1673(3) 0.59358(13) 0.2724(3) 0.0745(7) H11 1 0.1419(3) 0.63558(13) 0.2362(3) 0.077(3) C12 1 0.2053(3) 0.58303(11) 0.4227(3) 0.0677(6) H12 1 0.2071(3) 0.61790(11) 0.4876(3) 0.077(3) C13 1 0.2416(3) 0.52003(10) 0.4792(2) 0.0512(5) C14 1 0.3497(3) 0.31534(11) 0.9388(3) 0.0607(6) H14A 1 0.3057(3) 0.27186(11) 0.9097(3) 0.061(3) H14B 1 0.2894(3) 0.32924(11) 1.0181(3) 0.061(3) C15 1 0.5528(3) 0.31133(9) 1.0005(2) 0.0516(5) C16 1 0.6631(3) 0.26575(10) 0.9477(2) 0.0590(5) H16 1 0.6100(3) 0.23683(10) 0.8736(2) 0.077(3) C17 1 0.8493(3) 0.26273(11) 1.0034(3) 0.0632(6) H17 1 0.9211(3) 0.23231(11) 0.9660(3) 0.077(3) C18 1 0.9292(3) 0.30474(11) 1.1144(3) 0.0608(6) H18 1 1.0547(3) 0.30222(11) 1.1531(3) 0.077(3) C19 1 0.8230(3) 0.35064(10) 1.1682(2) 0.0594(6) H19 1 0.8773(3) 0.37948(10) 1.2421(2) 0.077(3) C20 1 0.6367(3) 0.35366(10) 1.1124(2) 0.0561(5) H20 1 0.5658(3) 0.38437(10) 1.1499(2) 0.077(3) 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 O21 0.1103(14) 0.0126(8) 0.0031(9) 0.0547(9) -0.0137(7) 0.0559(9) N1 0.0720(11) 0.0028(7) 0.0140(8) 0.0392(8) -0.0020(7) 0.0550(10) N4 0.0581(10) -0.0004(7) 0.0130(8) 0.0466(9) 0.0061(7) 0.0578(10) N6 0.0573(9) 0.0014(6) 0.0071(7) 0.0367(8) -0.0020(6) 0.0476(9) C2 0.0531(10) -0.0002(7) 0.0110(8) 0.0403(9) -0.0044(8) 0.0480(10) C3 0.0681(13) 0.0038(9) 0.0149(9) 0.0479(11) -0.0022(8) 0.0501(11) C5 0.0680(13) -0.0007(8) 0.0054(10) 0.0393(10) 0.0009(8) 0.0547(12) C7 0.0567(11) 0.0029(8) 0.0046(9) 0.0478(11) -0.0059(8) 0.0480(11) C8 0.0483(10) 0.0012(8) 0.0083(8) 0.0520(11) 0.0035(8) 0.0503(11) C9 0.0698(14) 0.0042(11) 0.0110(10) 0.0721(15) 0.0075(11) 0.0534(12) C10 0.0721(15) 0.0025(13) 0.0115(12) 0.087(2) 0.0269(13) 0.0628(14) C11 0.0702(15) 0.0022(11) 0.0164(13) 0.0622(14) 0.0321(13) 0.091(2) C12 0.0758(15) 0.0031(10) 0.0165(12) 0.0470(12) 0.0115(11) 0.081(2) C13 0.0514(10) 0.0007(8) 0.0126(9) 0.0435(10) 0.0052(8) 0.0594(12) C14 0.0667(13) -0.0045(10) 0.0184(10) 0.0560(12) 0.0139(10) 0.0616(13) C15 0.0654(12) -0.0016(8) 0.0159(9) 0.0444(10) 0.0118(8) 0.0469(10) C16 0.0780(14) -0.0018(9) 0.0102(10) 0.0416(10) -0.0004(9) 0.0562(12) C17 0.0749(15) 0.0086(10) 0.0160(11) 0.0518(12) 0.0002(10) 0.0639(13) C18 0.0626(12) 0.0003(10) 0.0120(10) 0.0631(13) 0.0075(10) 0.0568(12) C19 0.0787(15) -0.0057(10) 0.0114(10) 0.0556(12) -0.0007(9) 0.0437(11) C20 0.0765(14) 0.0051(9) 0.0205(10) 0.0494(11) 0.0026(8) 0.0459(11)