<i>rac</i>-5-Diphenylacetyl-2,2,4-trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine and <i>rac</i>-5-formyl-2,2,4-trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
Kanagasabapathy, Thanikasalam; Krishnaswamy, Panchanatheswaran; Ramasubbu, Jeyaraman; Acta Crystallographica Section C 65 (2009) o579–o582; doi:10.1107/S0108270109036646

data_2017384
_publ_section_title
;<i>rac</i>-5-Diphenylacetyl-2,2,4-trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
 and
 <i>rac</i>-5-formyl-2,2,4-trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
;
_journal_coeditor_code           GD3302
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o579
_journal_page_last               o582
_journal_paper_doi               10.1107/S0108270109036646
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C26 H27 N O S'
_chemical_formula_moiety         'C26 H27 N O S'
_chemical_formula_sum            'C26 H27 N O S'
_chemical_formula_weight         401.55
_chemical_name_common
;
</i>rac</i>-5-diphenylacetyl-2,3,4,5-tetrahydro-2,2,4-trimethyl-
1,5-benzothiazepine
;
_chemical_name_systematic
;
</i>rac</i>-5-diphenylacetyl-2,3,4,5-tetrahydro-2,2,4-trimethyl-
1,5-benzothiazepine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.2180(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2731(2)
_cell_length_b                   8.5637(2)
_cell_length_c                   25.6968(6)
_cell_measurement_reflns_used    5164
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      1.99
_cell_volume                     2257.13(9)
_computing_cell_refinement
;
APEX2 (Bruker, 2004) and SAINT (Bruker, 2004)
;
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction
;
SAINT (Bruker, 2004) and XPREP (Bruker, 2004)
;
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            25865
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  0.9968
_exptl_absorpt_correction_T_min  0.9537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0492P)^2^+0.6041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1165
_reflns_number_gt                3691
_reflns_number_total             5164
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3302.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017384
_cod_database_fobs_code          2017384