2,3-Dihydropyrrolo[2,1-<i>b</i>]quinazoline-9(1<i>H</i>)-thione
Nasrullayev, Azizbek O.; Elmuradov, Burkhon Zh.; Turgunov, Kambarali K.; Tashkhodjaev, Bakhodir; Shakhidoyatov, Khusnutdin M.; Acta Crystallographica Section E 68 (2012) o1746–; doi:10.1107/S1600536812021228

data_2234936
_publ_section_title
;
 2,3-Dihydropyrrolo[2,1-<i>b</i>]quinazoline-9(1<i>H</i>)-thione
;
_journal_coeditor_code           BT5913
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1746
_journal_paper_doi               10.1107/S1600536812021228
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C11 H10 N2 S'
_chemical_formula_moiety         'C11 H10 N2 S'
_chemical_formula_sum            'C11 H10 N2 S'
_chemical_formula_weight         202.27
_chemical_melting_point          411
_chemical_name_systematic
;
2,3-Dihydropyrrolo[2,1-<i>b</i>]quinazoline-9(1<i>H</i>)-thione
;
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   26.2060(10)
_cell_length_b                   26.2060(10)
_cell_length_c                   7.441(2)
_cell_measurement_reflns_used    2338
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      66.8240
_cell_measurement_theta_min      3.3657
_cell_volume                     4425.5(12)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'XP (Bruker, 1998)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.2576
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5753
_diffrn_reflns_theta_full        66.75
_diffrn_reflns_theta_max         66.75
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    2.567
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.191
_refine_ls_abs_structure_details 'Flack (1983), 501 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.003(19)
_refine_ls_extinction_coef       0.00144(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1379
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0613P)^2^+0.0280P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                1305
_reflns_number_total             1379
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5913.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R 3c'
_cod_database_code               2234936
_cod_database_fobs_code          2234936