2-(3,4-Dimethoxyphenyl)-4-(thiophen-2-yl)-2,3-dihydro-1,5-benzothiazepine
Manjunath, B. C.; Manjula, M.; Raghavendra, K. R.; Shashikanth, S.; Ajay Kumar, K.; Lokanath, N. K.; Acta Crystallographica Section E 70 (2014) o121–; doi:10.1107/S1600536813034612

data_2240712
_publ_section_title
;
 2-(3,4-Dimethoxyphenyl)-4-(thiophen-2-yl)-2,3-dihydro-1,5-benzothiazepine
;
_journal_coeditor_code           HB7177
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o121
_journal_paper_doi               10.1107/S1600536813034612
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C21 H19 N O2 S2'
_chemical_formula_moiety         'C21 H19 N O2 S2'
_chemical_formula_sum            'C21 H19 N O2 S2'
_chemical_formula_weight         381.51
_chemical_name_systematic
;
2-(3,4-Dimethoxyphenyl)-4-(thiophen-2-yl)-2,3-dihydro-1,5-benzothiazepine
;
_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                100.308(10)
_cell_angle_beta                 107.921(9)
_cell_angle_gamma                95.163(11)
_cell_formula_units_Z            2
_cell_length_a                   8.6188(11)
_cell_length_b                   9.7463(15)
_cell_length_c                   11.9018(16)
_cell_measurement_reflns_used    2999
_cell_measurement_temperature    296
_cell_measurement_theta_max      64.8
_cell_measurement_theta_min      4.0
_cell_volume                     924.6(2)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.7
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker X8 Proteum'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Helios multilayer optics'
_diffrn_radiation_source         'Bruker MicroStar microfocus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7560
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        64.75
_diffrn_reflns_theta_max         64.75
_diffrn_reflns_theta_min         4.00
_exptl_absorpt_coefficient_mu    2.730
_exptl_absorpt_correction_T_max  0.611
_exptl_absorpt_correction_T_min  0.598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2013)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.385
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         2999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
W=1/[\S^2^(FO^2^)+(0.0632P)^2^+0.4716P]
WHERE P=(FO^2^+2FC^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1802
_reflns_number_gt                2093
_reflns_number_total             2999
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7177sup1.cif
_cod_data_source_block           I
_cod_database_code               2240712
_cod_database_fobs_code          2240712