(<i>Z</i>)-3-(2-Chlorobenzyl)-1,5-benzothiazepin-4(5<i>H</i>)-one
Sabari, V.; Selvakumar, R.; Bakthadoss, M.; Aravindhan, S.; Acta Crystallographica Section E 68 (2012) o2283–; doi:10.1107/S1600536812029030

data_2235372
_publ_section_title
;
 (<i>Z</i>)-3-(2-Chlorobenzyl)-1,5-benzothiazepin-4(5<i>H</i>)-one
;
_journal_coeditor_code           BT5944
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2283
_journal_paper_doi               10.1107/S1600536812029030
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H12 Cl N O S'
_chemical_formula_moiety         'C16 H12 Cl N O S'
_chemical_formula_sum            'C16 H12 Cl N O S'
_chemical_formula_weight         301.78
_chemical_name_systematic
;
(<i>Z</i>)-3-(2-Chlorobenzyl)-1,5-benzothiazepin-4(5<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                101.9300(10)
_cell_angle_beta                 95.179(2)
_cell_angle_gamma                90.314(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4958(3)
_cell_length_b                   8.7197(3)
_cell_length_c                   10.0520(3)
_cell_measurement_reflns_used    8725
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.0897
_cell_measurement_theta_min      2.7582
_cell_volume                     725.38(4)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'<i>SHELXL97</i> (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10314
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.59
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_T_max  0.9902
_exptl_absorpt_correction_T_min  0.9797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       triclinic
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.535
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0686P)^2^+0.3987P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1286
_reflns_number_gt                2961
_reflns_number_total             3596
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5944.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     ' -P 1'
_cod_database_code               2235372
_cod_database_fobs_code          2235372