2-Benzoyl-3-(4-methoxyphenyl)-4-methyl-1-phenyl-2,3-dihydro-1<i>H</i>-pyrazolo[4,3-<i>c</i>][1,2]benzothiazine 5,5-dioxide
Theobald, F.; Rodier, N.; Aubry, C.; Ciamala, K.; Nguyen Dinh An; Acta Crystallographica Section C 50 (1994) 791–794; doi:10.1107/S0108270193010285

data_2009728
_publ_section_title
;2-Benzoyl-3-(4-methoxyphenyl)-4-methyl-1-phenyl-2,3-dihydro-1<i>H</i>-pyrazolo[4,3-<i>c</i>][1,2]benzothiazine
 5,5-dioxide
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              791
_journal_page_last               794
_journal_paper_doi               10.1107/S0108270193010285
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C30 H25 N3 O4 S'
_chemical_formula_weight         523.6
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                109.38(2)
_cell_angle_beta                 94.85(2)
_cell_angle_gamma                90.330(10)
_cell_formula_units_Z            4
_cell_length_a                   11.947(2)
_cell_length_b                   11.333(2)
_cell_length_c                   21.114(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      23.97
_cell_measurement_theta_min      12.64
_cell_volume                     2685.4(11)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7879
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        2.3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.36
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Pale beige'
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      1.29
_exptl_crystal_description       'Largest face is trapezoidal'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.33(4)
_refine_diff_density_min         -0.32(4)
_refine_ls_extinction_coef       6.2E-7(1)
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   1.91
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     835
_refine_ls_number_reflns         5102
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.08
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.060
_reflns_number_observed          5102
_reflns_number_total             7879
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pa1044.cif
_cod_data_source_block           pa1044_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2685(2)
_cod_database_code               2009728