Crystal structure of 2-ethylquinazoline-4(3<i>H</i>)-thione
Alshammari, Mohammed B.; Smith, Keith; Hegazy, Amany S.; Kariuki, Benson M.; El-Hiti, Gamal A.; Acta Crystallographica Section E 70 (2014) o953–; doi:10.1107/S160053681401664X

data_2239887
_publ_section_title
;
 Crystal structure of 2-ethylquinazoline-4(3<i>H</i>)-thione
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o953
_journal_paper_doi               10.1107/S160053681401664X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C10 H10 N2 S'
_chemical_formula_moiety         'C10 H10 N2 S'
_chemical_formula_sum            'C10 H10 N2 S'
_chemical_formula_weight         190.26
_chemical_name_systematic
;
2-Ethylquinazoline-4(3<i>H</i>)-thione
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.8231(3)
_cell_length_b                   14.3214(6)
_cell_length_c                   21.7365(8)
_cell_measurement_reflns_used    3617
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.2670
_cell_measurement_theta_min      3.8770
_cell_volume                     1812.71(14)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_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 0.988
_diffrn_measured_fraction_theta_max 0.863
_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  0.0202
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7795
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         29.811
_diffrn_reflns_theta_min         2.995
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_description       plate
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0416P)^2^+0.7981P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                1973
_reflns_number_total             2240
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5804sup1.cif
_cod_data_source_block           I
_cod_database_code               2239887
_cod_database_fobs_code          2239887
_shelx_estimated_absorpt_t_min   0.885
_shelx_estimated_absorpt_t_max   0.956
_shelx_hkl_checksum              8650
_shelx_res_checksum              13924
_shelxl_version_number           .2013