2-(4-Fluorophenyl)-4-(thiophen-2-yl)-2,3-dihydro-1,5-benzothiazepine
Manjula, M.; Manjunath, B. C.; Renuka, N.; Ajay Kumar, K.; Lokanath, N. K.; Acta Crystallographica Section E 69 (2013) o1608–; doi:10.1107/S1600536813025889

data_2240740
_publ_section_title
;
 2-(4-Fluorophenyl)-4-(thiophen-2-yl)-2,3-dihydro-1,5-benzothiazepine
;
_journal_coeditor_code           JJ2176
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1608
_journal_paper_doi               10.1107/S1600536813025889
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C19 H14 F N S2'
_chemical_formula_moiety         'C19 H14 F N S2'
_chemical_formula_sum            'C19 H14 F N S2'
_chemical_formula_weight         339.43
_chemical_name_systematic
;
2-(4-Fluorophenyl)-4-(thiophen-2-yl)-2,3-dihydro-1,5-benzothiazepine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           'PLATON <TABLE ACC> option'
_cell_angle_alpha                90
_cell_angle_beta                 101.383(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.1463(17)
_cell_length_b                   12.3091(8)
_cell_length_c                   10.1776(7)
_cell_measurement_reflns_used    11356
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      3.98
_cell_measurement_theta_min      64.67
_cell_volume                     3211.1(4)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Olex2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.7
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker X8 Proteum'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Helios multilayer optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11355
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         64.673
_diffrn_reflns_theta_min         3.984
_exptl_absorpt_coefficient_mu    3.071
_exptl_absorpt_correction_T_max  0.612
_exptl_absorpt_correction_T_min  0.502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2013)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       needle
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.292
_refine_ls_extinction_coef       0.00022(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0710P)^2^+1.8964P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1341
_reflns_number_gt                2037
_reflns_number_total             2647
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jj2176sup1.cif
_cod_data_source_block           I
_cod_database_code               2240740
_cod_database_fobs_code          2240740
_shelx_hkl_checksum              14851
_shelx_res_checksum              83159
_shelxl_version_number           .2013