4-[(4-Methylbenzenesulfonamido)methyl]cyclohexanecarboxylic acid
Ashfaq, Muhammad; Iram, Samina; Akkurt, Mehmet; Khan, Islam Ullah; Mustafa, Ghulam; Sharif, Shahzad; Acta Crystallographica Section E 67 (2011) o1563–; doi:10.1107/S1600536811020083

data_2230661
_publ_section_title
;
 4-[(4-Methylbenzenesulfonamido)methyl]cyclohexanecarboxylic acid
;
_journal_coeditor_code           HB5893
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1563
_journal_paper_doi               10.1107/S1600536811020083
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C15 H21 N O4 S'
_chemical_formula_moiety         'C15 H21 N O4 S'
_chemical_formula_sum            'C15 H21 N O4 S'
_chemical_formula_weight         311.40
_chemical_name_systematic
;
4-[(4-Methylbenzenesulfonamido)methyl]cyclohexanecarboxylic 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
_cell_angle_alpha                98.947(3)
_cell_angle_beta                 90.001(4)
_cell_angle_gamma                104.880(3)
_cell_formula_units_Z            4
_cell_length_a                   6.0655(5)
_cell_length_b                   10.3999(9)
_cell_length_c                   26.468(2)
_cell_measurement_reflns_used    2057
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.46
_cell_measurement_theta_min      2.77
_cell_volume                     1592.6(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) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_sigmaI/netI    0.1115
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            18232
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.34
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.345
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         7641
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1733
_refine_ls_R_factor_gt           0.0764
_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^)+(0.1014P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1788
_refine_ls_wR_factor_ref         0.2266
_reflns_number_gt                3536
_reflns_number_total             7641
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5893.cif
_cod_data_source_block           I
_cod_database_code               2230661
_cod_database_fobs_code          2230661