2-Methanesulfonamidobenzoic acid
Shafiq, Muhammad; Zia-ur-Rehman, Muhammad; Khan, Islam Ullah; Arshad, Muhammad Nadeem; Ahmad, Imtiaz; Acta Crystallographica Section E 65 (2009) o2453–; doi:10.1107/S1600536809036113

data_2223303
_publ_section_title
;
 2-Methanesulfonamidobenzoic acid
;
_journal_coeditor_code           BT5054
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2453
_journal_paper_doi               10.1107/S1600536809036113
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C8 H9 N O4 S'
_chemical_formula_moiety         'C8 H9 N O4 S'
_chemical_formula_sum            'C8 H9 N O4 S'
_chemical_formula_weight         215.23
_chemical_melting_point          373
_chemical_name_common
;
2-[(Methylsulfonyl)amino]benzoic acid
;
_chemical_name_systematic
;
2-[(Methylsulfonyl)amino]benzoic acid
;
_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           SHELXL97
_cell_angle_alpha                72.675(3)
_cell_angle_beta                 84.155(3)
_cell_angle_gamma                86.846(3)
_cell_formula_units_Z            2
_cell_length_a                   5.2001(2)
_cell_length_b                   8.6120(4)
_cell_length_c                   11.2314(5)
_cell_measurement_reflns_used    2313
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.64
_cell_measurement_theta_min      2.59
_cell_volume                     477.50(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9379
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_T_max  0.9932
_exptl_absorpt_correction_T_min  0.9406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             224
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         2330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0569P)^2^+0.0282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1212
_reflns_number_gt                1261
_reflns_number_total             2330
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5054.cif
_cod_data_source_block           I
_cod_database_code               2223303
_cod_database_fobs_code          2223303