Hydrogen-bonding patterns in 4-[(5-methylisoxazol-3-yl)aminosulfonyl]anilinium chloride
Annamalai Subashini; Packianathan Thomas Muthiah; Gabriele Bocelli; Andrea Cantoni; Acta Crystallographica Section E 63 (2007) o4312–o4313; doi:10.1107/S1600536807049446

data_2215806
_publ_section_title
;
 Hydrogen-bonding patterns in
 4-[(5-methylisoxazol-3-yl)aminosulfonyl]anilinium chloride
;
_journal_coeditor_code           BT2536
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4312
_journal_page_last               o4313
_journal_paper_doi               10.1107/S1600536807049446
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C10 H12 N3 O3 S +, Cl -'
_chemical_formula_moiety         'C10 H12 N3 O3 S +, Cl -'
_chemical_formula_sum            'C10 H12 Cl N3 O3 S'
_chemical_formula_weight         289.75
_chemical_name_common            'Sulfamethoxazole chloride'
_chemical_name_systematic
;
4-[(5-methylisoxazol-3-yl)aminosulfonyl]anilinium chloride
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 111.29(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.677(2)
_cell_length_b                   15.615(3)
_cell_length_c                   10.435(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      3.0
_cell_volume                     1317.4(5)
_computing_cell_refinement       'MolEN (Fair, 1990)'
_computing_data_collection       'FEBO (Belletti, 1996)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Philips PW 1100'
_diffrn_measurement_method       \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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2021
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         3.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.207
_refine_ls_abs_structure_details 'Flack (1983), 89 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.05(7)
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2021
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.896
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0367
_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^)+(0.0282P)^2^], where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0709
_reflns_number_gt                1318
_reflns_number_total             2021
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2536.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2215806
_cod_database_fobs_code          2215806