4-Amino-<i>N</i>-(3-methoxypyrazin-2-yl)benzenesulfonamide
Bruni, Bruno; Coran, Silvia A.; Bartolucci, Gianluca; Di Vaira, Massimo; Acta Crystallographica Section E 66 (2010) o2663–; doi:10.1107/S1600536810038158

data_2227452
_publ_section_title
;
 4-Amino-<i>N</i>-(3-methoxypyrazin-2-yl)benzenesulfonamide
;
_journal_coeditor_code           FL2318
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2663
_journal_paper_doi               10.1107/S1600536810038158
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C11 H12 N4 O3 S'
_chemical_formula_moiety         'C11 H12 N4 O3 S'
_chemical_formula_sum            'C11 H12 N4 O3 S'
_chemical_formula_weight         280.31
_chemical_name_systematic
;
4-Amino-<i>N</i>-(3-methoxypyrazin-2-yl)benzenesulfonamide
;
_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   geom
_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                   10.7589(2)
_cell_length_b                   9.5652(2)
_cell_length_c                   24.5586(4)
_cell_measurement_reflns_used    4106
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      71.10
_cell_measurement_theta_min      4.48
_cell_volume                     2527.35(8)
_computing_cell_refinement       'CrysAlis Pro CCD (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis Pro CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis Pro RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008), WinGX (Farrugia, 1999) and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.1241
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur PX Ultra CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Oxford Diffraction, Enhance ULTRA assembly'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            5771
_diffrn_reflns_theta_full        71.21
_diffrn_reflns_theta_max         71.21
_diffrn_reflns_theta_min         5.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.396
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSPACK; Oxford Diffraction, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'elongated prism'
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.406
_refine_ls_extinction_coef       0.00110(16)
_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   1.140
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0536P)^2^+1.4166P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                2103
_reflns_number_total             2373
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2318.cif
_cod_data_source_block           I
_cod_database_code               2227452
_cod_database_fobs_code          2227452