4-Hydroxy-6-methoxy-9-phenylsulfonylcarbazol-3-yl Methyl Ketone
Govindasamy, L.; Velmurugan, D.; Ravikumar, K.; Mohanakrishnan, A.K.; Acta Crystallographica Section C 53 (1997) 771–773; doi:10.1107/S0108270196015624

data_2006260
_publ_section_title
;
 4-Hydroxy-6-methoxy-9-phenylsulfonylcarbazol-3-yl Methyl Ketone
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              771
_journal_page_last               773
_journal_paper_doi               10.1107/S0108270196015624
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C21 H17 N O5 S'
_chemical_formula_weight         395.42
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 105.580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.8680(10)
_cell_length_b                   14.9510(10)
_cell_length_c                   20.4360(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      7
_cell_volume                     3787.2(5)
_computing_cell_refinement       'Siemens P3 Software'
_computing_data_collection       'Siemens P3 Software (Siemens, 1991)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1991)'
_computing_molecular_graphics    'ORTEP92 (Vickovic, 1994)'
_computing_publication_material  'SHELXL93, PARST95 (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \w\q
_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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5238
_diffrn_reflns_theta_max         22.55
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Shape
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.208
_refine_ls_extinction_coef       0.0015(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.071
_refine_ls_goodness_of_fit_obs   1.133
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     633
_refine_ls_number_reflns         4980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_restrained_S_obs      1.133
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_obs          .0457
_refine_ls_shift/esd_max         0.078
_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0719P)^2^+0.4343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1332
_refine_ls_wR_factor_obs         .1149
_reflns_number_observed          3504
_reflns_number_total             4980
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            vj1042.cif
_cod_data_source_block           vj1042
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0719P)^2^+0.4343P] 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^)+(0.0719P)^2^+0.4343P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3787.2(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006260