<i>N</i>-Methyl-<i>N</i>-nitroso-<i>p</i>-toluenesulfonamide
Rai, Kartik; Wu, Vincent; Gupta, Priya; Laviska, David A.; Chan, Benny C.; Acta Crystallographica Section E 70 (2014) o782–; doi:10.1107/S1600536814013518

data_2239699
_publ_section_title
;
 <i>N</i>-Methyl-<i>N</i>-nitroso-<i>p</i>-toluenesulfonamide
;
_journal_coeditor_code           FJ2674
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o782
_journal_paper_doi               10.1107/S1600536814013518
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C8 H10 N2 O3 S'
_chemical_formula_moiety         'C8 H10 N2 O3 S'
_chemical_formula_sum            'C8 H10 N2 O3 S'
_chemical_formula_weight         214.24
_chemical_name_common            Diazald
_chemical_name_systematic
;
<i>N</i>-Methyl-<i>N</i>-nitroso-<i>p</i>-toluenesulfonamide
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                81.4580(10)
_cell_angle_beta                 85.8830(10)
_cell_angle_gamma                80.3100(10)
_cell_formula_units_Z            2
_cell_length_a                   6.8911(8)
_cell_length_b                   8.4435(10)
_cell_length_c                   8.6248(10)
_cell_measurement_reflns_used    3237
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      28.0886
_cell_measurement_theta_min      2.4710
_cell_volume                     488.62(10)
_computing_cell_refinement       'SAINT (Bruker, 2011)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT (Bruker, 2011)'
_computing_molecular_graphics    'CrystalMaker (CrystalMaker, 2009)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5753
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.443
_diffrn_reflns_theta_min         2.391
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6869
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2011)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             224
_exptl_crystal_size_max          0.84
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.372
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0425P)^2^+0.2042P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                1892
_reflns_number_total             2275
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2674sup1.cif
_cod_data_source_block           I
_cod_database_code               2239699
_cod_database_fobs_code          2239699
_shelx_hkl_checksum              6964
_shelx_res_checksum              35850