(11a<i>S</i>)-1,5,11,11a-Tetrahydro-1-benzothieno[3,2-<i>f</i>]indolizin-3(2<i>H</i>)-one
Vrábel, Viktor; Sivý, Július; Šafář, Peter; Kožíšek, Jozef; Acta Crystallographica Section E 69 (2013) o1819–o1820; doi:10.1107/S1600536813031693

data_2238834
_publ_section_title
;
 (11a<i>S</i>)-1,5,11,11a-Tetrahydro-1-benzothieno[3,2-<i>f</i>]indolizin-3(2<i>H</i>)-one
;
_journal_coeditor_code           BQ2390
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1819
_journal_page_last               o1820
_journal_paper_doi               10.1107/S1600536813031693
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C14 H13 N O S'
_chemical_formula_moiety         'C14 H13 N O S'
_chemical_formula_sum            'C14 H13 N O S'
_chemical_formula_weight         243.31
_chemical_name_systematic
(11a<i>S</i>)-1,5,11,11a-Tetrahydro-1-benzothieno[3,2-<i>f</i>]indolizin-3(2<i>H</i>)-one
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 105.469(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3327(8)
_cell_length_b                   12.4575(7)
_cell_length_c                   10.3103(7)
_cell_measurement_reflns_used    3929
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.554
_cell_measurement_theta_min      3.846
_cell_volume                     1155.27(15)
_computing_cell_refinement
'<i>CrysAlis CCD</i> (Oxford Diffraction, 2009)'
_computing_data_collection
'<i>CrysAlis CCD</i> (Oxford Diffraction, 2009)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2009)'
_computing_molecular_graphics
;
<i>PLATON</i> (Spek, 2009),
<i>WinGX</i>
(Farrugia, 2012) and <i>DIAMOND</i> (Brandenburg, 2001)
;
_computing_publication_material
;
<i>SHELXL97</i> (Sheldrick, 2008)
;
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.4340
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur (Ruby, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17520
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.81
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.157
_refine_ls_abs_structure_details 'Flack (1983), 1923 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.07(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4061
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0158P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0645
_reflns_number_gt                2918
_reflns_number_total             4061
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bq2390.cif
_cod_data_source_block           I
_cod_original_cell_volume        1155.27(14)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2238834