<i>N</i>-Benzyl-4-methyl-<i>N</i>-[(3a<i>R</i>*,4<i>R</i>*,7a<i>R</i>*)-6,6,7a-trimethylperhydroinden-4-yl]benzenesulfonamide
Hollmann, Christoph; Schürmann, Markus; Preut, Hans; Eilbracht, Peter; Acta Crystallographica Section C 56 (2000) e352–e352; doi:10.1107/S0108270100009148

data_2011258
_publ_section_title
<i>N</i>-Benzyl-4-methyl-<i>N</i>-[(3a<i>R</i>*,4<i>R</i>*,7a<i>R</i>*)-6,6,7a-trimethylperhydroinden-4-yl]benzenesulfonamide
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e352
_journal_page_last               e352
_journal_paper_doi               10.1107/S0108270100009148
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C26 H35 N O2 S'
_chemical_formula_weight         425.61
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.6116(16)
_cell_angle_beta                 90.009(2)
_cell_angle_gamma                103.902(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3965(2)
_cell_length_b                   10.5437(3)
_cell_length_c                   13.2813(4)
_cell_measurement_reflns_used    13129
_cell_measurement_temperature    291.0(10)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      3.22
_cell_volume                     1198.48(6)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291.0(10)
_diffrn_detector_area_resol_mean '10 vertical, 18 horizontal'
_diffrn_measured_fraction_theta_full .952
_diffrn_measured_fraction_theta_max .952
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method
;
358 frames via \w-rotation (\D\w = 1\%) and two times 60 s per frame with
four sets at different \k angles
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .028
_diffrn_reflns_av_sigmaI/netI    .0512
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13129
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         3.22
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .156
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             460
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .10
_refine_diff_density_max         .226
_refine_diff_density_min         -.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         5198
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          .078
_refine_ls_R_factor_gt           .044
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0746P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .123
_reflns_number_gt                3347
_reflns_number_total             5198
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0340.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0746P)^2^] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0746P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2011258
_cod_database_fobs_code          2011258