(8a<i>S</i>)-7,8,8a,9-Tetrahydrothieno[3,2-<i>f</i>]indolizin-6(4<i>H</i>)-one
Švorc, Ľubomír; Vrábel, Viktor; Kožíšek, Jozef; Marchalín, Štefan; Šafář, Peter; Acta Crystallographica Section E 65 (2009) o695–o696; doi:10.1107/S1600536809007405

data_2221259
_publ_section_title
(8a<i>S</i>)-7,8,8a,9-Tetrahydrothieno[3,2-<i>f</i>]indolizin-6(4<i>H</i>)-one
_journal_coeditor_code           BG2239
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o695
_journal_page_last               o696
_journal_paper_doi               10.1107/S1600536809007405
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C10 H11 N O S'
_chemical_formula_sum            'C10 H11 N O S'
_chemical_formula_weight         193.26
_chemical_name_systematic
;
(8aS)-7,8,8a,9-tetrahydrothieno[3,2-<i>f</i>]indolizin-6(4<i>H</i>)-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.180(3)
_cell_angle_beta                 78.611(2)
_cell_angle_gamma                76.174(3)
_cell_formula_units_Z            2
_cell_length_a                   6.37912(16)
_cell_length_b                   8.3654(3)
_cell_length_c                   9.0715(3)
_cell_measurement_reflns_used    12211
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.3991
_cell_measurement_theta_min      3.2967
_cell_volume                     460.06(3)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.4340
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R CCD'
_diffrn_measurement_method
;
Rotation method data acquisition using \w and \f 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  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20197
_diffrn_reflns_theta_full        29.47
_diffrn_reflns_theta_max         29.47
_diffrn_reflns_theta_min         3.30
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Clark & Reid, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             204
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0493
_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^)+(0.0629P)^2^+0.1103P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1179
_reflns_number_gt                1918
_reflns_number_total             2348
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bg2239.cif
_cod_data_source_block           I
_cod_database_code               2221259
_cod_database_fobs_code          2221259