1-Azido-<i>N</i>'-(phenylsulfonyl)methanimidamide
Khan, Islam Ullah; Mahmood, Ayyaz; Arshad, Muhammad Nadeem; Shahzad, Sohail Anjum; Acta Crystallographica Section E 67 (2011) o2703–; doi:10.1107/S1600536811037718

data_2232022
_publ_section_title
;
 1-Azido-<i>N</i>'-(phenylsulfonyl)methanimidamide
;
_journal_coeditor_code           PV2447
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2703
_journal_paper_doi               10.1107/S1600536811037718
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C7 H7 N5 O2 S'
_chemical_formula_moiety         'C7 H7 N5 O2 S'
_chemical_formula_sum            'C7 H7 N5 O2 S'
_chemical_formula_weight         225.24
_chemical_name_common
;
<i>N</i>'-(phenylsulfonyl)carbamimidic azide
;
_chemical_name_systematic
;
1-azido-<i>N</i>'-(phenylsulfonyl)methanimidamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.2670(10)
_cell_angle_beta                 98.9970(10)
_cell_angle_gamma                110.3580(10)
_cell_formula_units_Z            2
_cell_length_a                   7.0399(2)
_cell_length_b                   7.1714(2)
_cell_length_c                   10.3670(3)
_cell_measurement_reflns_used    6153
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.49
_cell_measurement_theta_min      3.04
_cell_volume                     483.67(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8598
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.49
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.322
_exptl_absorpt_correction_T_max  0.9623
_exptl_absorpt_correction_T_min  0.8955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.296
_refine_ls_extinction_coef       0.178(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2422
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0590P)^2^+0.1064P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                2246
_reflns_number_total             2422
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2447.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               2232022
_cod_database_fobs_code          2232022