4-Methylsulfanyl-2-phenylquinazoline
Alshammari, Mohammed B.; Smith, Keith; Hegazy, Amany S.; Kariuki, Benson M.; El-Hiti, Gamal A.; Acta Crystallographica Section E 70 (2014) o871–; doi:10.1107/S1600536814015657

data_2239802
_publ_section_title
;
 4-Methylsulfanyl-2-phenylquinazoline
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o871
_journal_paper_doi               10.1107/S1600536814015657
_journal_volume                  70
_journal_year                    2014
_chemical_formula_moiety         'C15 H12 N2 S'
_chemical_formula_sum            'C15 H12 N2 S'
_chemical_formula_weight         252.33
_chemical_name_systematic
;
4-Methylsulfanyl-2-phenylquinazoline
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 102.860(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1951(3)
_cell_length_b                   7.3545(2)
_cell_length_c                   16.5300(5)
_cell_measurement_reflns_used    2558
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.728
_cell_measurement_theta_min      3.045
_cell_volume                     1208.33(6)
_computing_cell_refinement
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis Pro (Agilent, 2013)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_device_type  'Agilent SuperNova (Dual, Cu at zero, Atlas)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11140
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         29.728
_diffrn_reflns_theta_min         3.045
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro; Agilent, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.338
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         3025
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0323P)^2^+0.6772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                2558
_reflns_number_total             3025
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xu5801sup1.cif
_cod_data_source_block           I
_cod_database_code               2239802
_cod_database_fobs_code          2239802
_shelx_estimated_absorpt_t_min   0.945
_shelx_estimated_absorpt_t_max   0.964
_shelx_hkl_checksum              15264
_shelx_res_checksum              12786
_shelxl_version_number           .2013