Crystal structure of 2-[4-(methylsulfanyl)quinazolin-2-yl]-1-phenylethanol
El-Hiti, Gamal A.; Smith, Keith; Hegazy, Amany S.; Ajarim, Mansour D.; Kariuki, Benson M.; Acta Crystallographica Section E 70 (2014) o1101–; doi:10.1107/S1600536814019990

data_2239978
_publ_section_title
;
 Crystal structure of
 2-[4-(methylsulfanyl)quinazolin-2-yl]-1-phenylethanol
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1101
_journal_paper_doi               10.1107/S1600536814019990
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C17 H16 N2 O S'
_chemical_formula_moiety         'C17 H16 N2 O S'
_chemical_formula_sum            'C17 H16 N2 O S'
_chemical_formula_weight         296.38
_chemical_name_systematic
;
2-[4-(Methylsulfanyl)quinazolin-2-yl]-1-phenylethanol
;
_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                 101.138(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6142(3)
_cell_length_b                   5.61420(10)
_cell_length_c                   17.2355(3)
_cell_measurement_reflns_used    5816
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.739
_cell_measurement_theta_min      3.479
_cell_volume                     1482.43(5)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2014)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2014)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2014)'
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i> 2006), ORTEP-3 for Windows (Farrugia,
2012) and <i>CHEMDRAW Ultra</i> (Cambridge Soft, 2001)
;
_computing_publication_material  'publCIF, (Westrip, 2010)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Agilent SuperNova (Dual, Cu at 0, Atlas)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0144
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9606
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.013
_diffrn_reflns_theta_min         3.499
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.932
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.86674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.283
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0507P)^2^+0.2343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                2688
_reflns_number_total             2938
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg2141sup1.cif
_cod_data_source_block           I
_cod_database_code               2239978
_cod_database_fobs_code          2239978
_shelx_estimated_absorpt_t_min   0.577
_shelx_estimated_absorpt_t_max   0.774
_shelx_hkl_checksum              65459
_shelx_res_checksum              7468
_shelxl_version_number           .2013