3-[4-(3,4-Dimethylphenyl)-1,3-thiazol-2-yl]-2-(2-hydroxyphenyl)-1,2,3,4-tetrahydroquinazolin-4-one
Jain, Subhash C.; Bharadvaja, Aparna; Kumar, Rohtash; Agarwal, Deepti; Errington, William; Acta Crystallographica Section C 56 (2000) 592–593; doi:10.1107/S0108270100001815

data_2010888
_publ_section_title
3-[4-(3,4-Dimethylphenyl)-1,3-thiazol-2-yl]-2-(2-hydroxyphenyl)-1,2,3,4-tetrahydroquinazolin-4-one
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              592
_journal_page_last               593
_journal_paper_doi               10.1107/S0108270100001815
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C25 H21 N3 O2 S'
_chemical_formula_weight         427.51
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                63.663(3)
_cell_angle_beta                 68.248(3)
_cell_angle_gamma                75.966(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9439(9)
_cell_length_b                   11.5231(12)
_cell_length_c                   12.0135(12)
_cell_measurement_reflns_used    3730
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.55
_cell_measurement_theta_min      1.98
_cell_volume                     1026.06(18)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL/PC (Siemens, 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full .945
_diffrn_measured_fraction_theta_max .871
_diffrn_measurement_device_type
;
Siemens SMART CCD area detector diffractometer with Oxford Cryosystems
open-flow cryostat (Cosier & Glazer, 1986)
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0201
_diffrn_reflns_av_sigmaI/netI    .0562
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6303
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.55
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .186
_exptl_absorpt_correction_T_max  .9816
_exptl_absorpt_correction_T_min  .9258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .32
_exptl_crystal_size_min          .10
_refine_diff_density_max         .306
_refine_diff_density_min         -.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .957
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         4545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .957
_refine_ls_R_factor_all          .0704
_refine_ls_R_factor_gt           .0434
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0603P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1156
_reflns_number_gt                3162
_reflns_number_total             4545
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1400.cif
_cod_data_source_block           IV
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' 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 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2010888
_cod_database_fobs_code          2010888