<i>N</i>-(2,5-Dimethoxyphenyl)-4-nitrobenzenesulfonamide
Zhang, Guo-Yao; Qian, Shan; Li, Xiao-Cen; Wu, Yong; Acta Crystallographica Section E 65 (2009) o1939–; doi:10.1107/S1600536809027962

data_2222630
_publ_section_title
;
 <i>N</i>-(2,5-Dimethoxyphenyl)-4-nitrobenzenesulfonamide
;
_journal_coeditor_code           CI2846
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1939
_journal_paper_doi               10.1107/S1600536809027962
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C14 H14 N2 O6 S'
_chemical_formula_moiety         'C14 H14 N2 O6 S'
_chemical_formula_sum            'C14 H14 N2 O6 S'
_chemical_formula_weight         338.33
_chemical_name_systematic
;
<i>N</i>-(2,5-Dimethoxyphenyl)-4-nitrobenzenesulfonamide
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.532(4)
_cell_length_b                   12.375(4)
_cell_length_c                   17.311(4)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      7.53
_cell_measurement_theta_min      4.30
_cell_volume                     3113.1(15)
_computing_cell_refinement       'DIFRAC (Gabe & White, 1993)'
_computing_data_collection       'DIFRAC (Gabe & White, 1993)'
_computing_data_reduction        'NRCVAX (Gabe <i>et al.</i>, 1989)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4003
_diffrn_reflns_theta_full        25.44
_diffrn_reflns_theta_max         25.44
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0.884
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_T_max  0.9057
_exptl_absorpt_correction_T_min  0.8933
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   '(WinGX; Farrugia, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.44
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0632P)^2^+0.3387P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1209
_reflns_number_gt                1790
_reflns_number_total             2877
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2846.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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 
;
_cod_original_cell_volume        3113.2(14)
_cod_database_code               2222630
_cod_database_fobs_code          2222630