<i>cis</i>-(±)-5-[2-(Dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
Kumaradhas, P.; Nirmala, K. A.; Sridhar, M. A.; Acta Crystallographica Section C 52 (1996) 2595–2597; doi:10.1107/S0108270196005070

data_2005461
_publ_section_title
<i>cis</i>-(+-)-5-[2-(Dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2595
_journal_page_last               2597
_journal_paper_doi               10.1107/S0108270196005070
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C20 H24 N2 O3 S1'
_chemical_formula_moiety         'C20 H24 N2 O3 S1'
_chemical_formula_sum            'C20 H24 N2 O3 S'
_chemical_formula_weight         372.47
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_atom_type_scat_source           'SHELXL93 (Sheldrick, 1993)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.447(1)
_cell_length_b                   12.989(1)
_cell_length_c                   24.881(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      11
_cell_measurement_theta_min      5
_cell_volume                     3699.4(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'NRCVAX DATRD2 (Gabe et al., 1987)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976) in NRCVAX'
_computing_publication_material  SHELXL93
_computing_structure_refinement
'SHELXL93 (Sheldrick, 1993). Geometrical calculations: PARST (Nardelli, 1983)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7093
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3252
_diffrn_reflns_theta_max         24.9
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      1.337
_exptl_crystal_density_method    'flotation in a xylene/CCl~4~ mixture'
_exptl_crystal_description       'Rectangular block'
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.205
_refine_ls_hydrogen_treatment    'H atoms refined as riding'
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3252
_refine_ls_R_factor_obs          0.0486
_refine_ls_shift/esd_max         0.061
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0691P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_obs         0.1087
_reflns_number_observed          1847
_reflns_number_total             3252
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bk1153.cif
_cod_data_source_block           structure
_cod_original_cell_volume        3699.2(5)
_cod_original_formula_sum        'C20 H24 N2 O3 S1'
_cod_database_code               2005461