(2<i>R,6{ıt S)-</i>}6-Amino-2-(2-thienyl)-1,4-thiazepan-5-one
Dan-Hua Wang; Yuan-Jiang Pan; Xiu-Rong Hu; Acta Crystallographica Section E 62 (2006) o2337–o2338; doi:10.1107/S1600536806017223

data_2209269
_publ_section_title
;
 (2<i>R,6{\?it S)-</i>}6-Amino-2-(2-thienyl)-1,4-thiazepan-5-one
;
_journal_coeditor_code           OB2015
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2337
_journal_page_last               o2338
_journal_paper_doi               10.1107/S1600536806017223
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C9 H12 N2 O S2'
_chemical_formula_moiety         'C9 H12 N2 O S2'
_chemical_formula_sum            'C9 H12 N2 O S2'
_chemical_formula_weight         228.33
_chemical_name_systematic
;
(+)-6-Amino-2-(2-thienyl)-1,4-thiazepan-5-one
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   6.314(3)
_cell_length_b                   9.785(3)
_cell_length_c                   17.289(6)
_cell_measurement_reflns_used    10137
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1068.2(7)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10534
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.467
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             480.00
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.26
_refine_ls_abs_structure_details 'Flack (1983), 1008 Friedel pairs'
_refine_ls_abs_structure_Flack   0.006(7)
_refine_ls_extinction_coef       45(5)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2442
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0004Fo^2^ + 1\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0690
_reflns_number_gt                2239
_reflns_number_total             2442
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob2015.cif
_cod_data_source_block           I
_cod_database_code               2209269
_cod_database_fobs_code          2209269