FJ6, <i>N</i>-methyl-<i>N</i>-(4-nitro-2-phenoxyphenyl)methanesulfonamide
Michaux, Catherine; Charlier, Caroline; Julémont, Fabien; Norberg, Bernadette; Dogné Jean-Michel; Durant, François; Acta Crystallographica Section E 57 (2001) o1012–o1013; doi:10.1107/S1600536801015823

data_2200777
_publ_section_title
;
 FJ6,
 <i>N</i>-methyl-<i>N</i>-(4-nitro-2-phenoxyphenyl)methanesulfonamide
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1012
_journal_page_last               o1013
_journal_paper_doi               10.1107/S1600536801015823
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C14 H14 N2 O5 S'
_chemical_formula_moiety         'C14 H14 N2 O5 S'
_chemical_formula_sum            'C14 H14 N2 O5 S'
_chemical_formula_weight         322.33
_chemical_name_systematic
;
N-methyl-N-(4-nitro-2-phenoxyphenyl)methanesulfonamide
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.460(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5220(10)
_cell_length_b                   10.4390(10)
_cell_length_c                   10.5230(10)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      32
_cell_volume                     1504.1(2)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1992)'
_computing_data_reduction        'PLATON (Spek, 2001)'
_computing_molecular_graphics    PLATON
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  Nonius
_diffrn_measurement_method       \w/\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'long fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .0335
_diffrn_reflns_av_sigmaI/netI    .0330
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5119
_diffrn_reflns_theta_full        71.87
_diffrn_reflns_theta_max         71.87
_diffrn_reflns_theta_min         3.23
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.155
_exptl_absorpt_correction_T_max  .743
_exptl_absorpt_correction_T_min  .411
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             672
_exptl_crystal_size_max          .46
_exptl_crystal_size_mid          .36
_exptl_crystal_size_min          .15
_refine_diff_density_max         .228
_refine_diff_density_min         -.311
_refine_ls_extinction_coef       .0139(8)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2951
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          .0440
_refine_ls_R_factor_gt           .0413
_refine_ls_shift/su_max          .005
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.061P)^2^+0.373P] where P= (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1176
_reflns_number_gt                2747
_reflns_number_total             2951
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6057.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200777
_cod_database_fobs_code          2200777