Methyl 6-Benzoyl-3,5-diphenyl-1,4-thiomorpholine-2-carboxylate 1,1-Dioxide
Krishnaiah, M.; Jagadeesh Kumar, N.; Bhaskar Reddy, D.; Muralidhar Reddy, M.; Soriano, M.; Chen, Y.-S.; Narasinga Rao, S.; Acta Crystallographica Section C 51 (1995) 2426–2428; doi:10.1107/S010827019500583X

data_2004113
_publ_section_title
;
 Methyl 6-Benzoyl-3,5-diphenyl-1,4-thiomorpholine-2-carboxylate
 1,1-Dioxide
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2426
_journal_page_last               2428
_journal_paper_doi               10.1107/S010827019500583X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C25 H23 N O5 S'
_chemical_formula_weight         449.55
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 110.5(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.989(4)
_cell_length_b                   20.086(3)
_cell_length_c                   11.058(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      10
_cell_volume                     2286(5)
_computing_data_collection       'Nonius CAD-4 diffractometer'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4461
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      1.30
_exptl_crystal_density_method    flotation
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.15
_refine_diff_density_min         0.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.46
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3199
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.52
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)+0.003F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.073
_reflns_number_observed          3200
_reflns_number_total             3200
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cr1183.cif
_cod_data_source_block           cr1183a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F~o~)+0.003F~o~^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F~o~)+0.003F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2287.(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004113