(4-Aminosulfonylphenyl)[(2-oxidonaphthalen-1-yl)imino]azanium
Benosmane, A.; Rouag, D. A.; Mili, A.; Merazig, H.; Benaouida, M. A.; IUCrData 1 (2016) x160658–; doi:10.1107/S2414314616006581

data_1543180
_publ_section_title
;
 (4-Aminosulfonylphenyl)[(2-oxidonaphthalen-1-yl)imino]azanium
;
_journal_coeditor_code           XU4006
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x160658
_journal_paper_doi               10.1107/S2414314616006581
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C16 H13 N3 O3 S'
_chemical_formula_moiety         'C16 H13 N3 O3 S'
_chemical_formula_structural     'C16 H13 N3 O3 S'
_chemical_formula_sum            'C16 H13 N3 O3 S'
_chemical_formula_weight         327.35
_chemical_name_common
;
(4-Aminosulfonylphenyl)[(2-oxidonaphthalen-1-yl)imino]azanium
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 95.179(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.289(5)
_cell_length_b                   15.132(5)
_cell_length_c                   7.403(5)
_cell_measurement_reflns_used    5463
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.91
_cell_volume                     2933(2)
_computing_cell_refinement
;
APEX2 (Bruker, 2006)
;
_computing_data_collection
;
APEX2 (Bruker, 2006)
;
_computing_data_reduction
;
SAINT (Bruker, 2006)
;
_computing_molecular_graphics
;
ORTEP-3  for Windows (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2015 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Enraf--Nonius FR590 CCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8680
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.339
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5356
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0488
_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^)+(0.0514P)^2^+0.9880P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1241
_reflns_number_gt                3577
_reflns_number_total             5356
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu4006sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1543180
_cod_database_fobs_code          1543180