1-Methyl-4-methylsulfonyl-2-nitrobenzene
Qing-An Wu; Wei-Ming Fang; Da-Wei Luo; Zhen-Yuan Xu; Acta Crystallographica Section E 63 (2007) o3320–o3320; doi:10.1107/S1600536807027845

data_2214386
_publ_section_title
;
 1-Methyl-4-methylsulfonyl-2-nitrobenzene
;
_journal_coeditor_code           SG2167
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3320
_journal_page_last               o3320
_journal_paper_doi               10.1107/S1600536807027845
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C8 H9 N O4 S'
_chemical_formula_moiety         'C8 H9 N O4 S'
_chemical_formula_sum            'C8 H9 N O4 S'
_chemical_formula_weight         215.22
_chemical_name_systematic
;
1-Methyl-4-methylsulfonyl-2-nitrobenzene
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   14.957(11)
_cell_length_b                   8.268(5)
_cell_length_c                   7.795(5)
_cell_measurement_reflns_used    7747
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.6
_cell_volume                     964.0(11)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1993)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
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_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.323
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             448.00
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
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_refine_diff_density_max         0.23
_refine_diff_density_min         -0.31
_refine_ls_abs_structure_details 'Flack (1983), 927 Friedel pairs'
_refine_ls_abs_structure_Flack   0.002(8)
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_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2109
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0001Fo^2^ + \s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                1430
_reflns_number_total             2109
_reflns_threshold_expression     F^2^>2\s(F^2^)
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_cod_original_cell_volume        964.1(11)
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