(<i>Z</i>)-3-(2-Methoxybenzyl)-1,5-benzothiazepin-4(5<i>H</i>)-one
Selvakumar, R.; Bakthadoss, M.; Lakshmanan, D.; Murugavel, S.; Acta Crystallographica Section E 68 (2012) o2126–; doi:10.1107/S160053681202661X

data_2235476
_publ_section_title
;
 (<i>Z</i>)-3-(2-Methoxybenzyl)-1,5-benzothiazepin-4(5<i>H</i>)-one
;
_journal_coeditor_code           HB6847
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2126
_journal_paper_doi               10.1107/S160053681202661X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H15 N O2 S'
_chemical_formula_moiety         'C17 H15 N O2 S'
_chemical_formula_sum            'C17 H15 N O2 S'
_chemical_formula_weight         297.36
_chemical_name_systematic
;
(<i>Z</i>)-3-(2-Methoxybenzyl)-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
_cell_angle_alpha                108.181(3)
_cell_angle_beta                 101.561(2)
_cell_angle_gamma                103.217(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6665(5)
_cell_length_b                   9.7612(4)
_cell_length_c                   10.1328(5)
_cell_measurement_reflns_used    4197
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      2.2
_cell_volume                     757.83(7)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia (1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16048
_diffrn_reflns_theta_full        29.47
_diffrn_reflns_theta_max         29.47
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0717P)^2^+0.1349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1456
_reflns_number_gt                2797
_reflns_number_total             4137
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6847.cif
_cod_data_source_block           I
_cod_database_code               2235476
_cod_database_fobs_code          2235476