4-[(4-Methoxybenzenesulfonamido)methyl]cyclohexane-1-carboxylic acid
Ashfaq, Muhammad; Iram, Samina; Akkurt, Mehmet; Khan, Islam Ullah; Mustafa, Ghulam; Danish, Muhammad; Acta Crystallographica Section E 67 (2011) o2248–o2249; doi:10.1107/S1600536811030650

data_2231592
_publ_section_title
;
 4-[(4-Methoxybenzenesulfonamido)methyl]cyclohexane-1-carboxylic acid
;
_journal_coeditor_code           LH5293
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2248
_journal_page_last               o2249
_journal_paper_doi               10.1107/S1600536811030650
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C15 H21 N O5 S'
_chemical_formula_moiety         'C15 H21 N O5 S'
_chemical_formula_sum            'C15 H21 N O5 S'
_chemical_formula_weight         327.40
_chemical_name_systematic
;
4-[(4-Methoxybenzenesulfonamido)methyl]cyclohexane-1-carboxylic 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                79.736(3)
_cell_angle_beta                 89.813(3)
_cell_angle_gamma                75.518(3)
_cell_formula_units_Z            4
_cell_length_a                   5.9119(3)
_cell_length_b                   10.7223(7)
_cell_length_c                   26.6453(15)
_cell_measurement_reflns_used    4861
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.05
_cell_measurement_theta_min      2.75
_cell_volume                     1607.67(16)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            25440
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         0.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.924
_refine_diff_density_min         -0.356
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         5942
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0699
_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^)+(0.1117P)^2^+1.5531P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1862
_refine_ls_wR_factor_ref         0.2175
_reflns_number_gt                3973
_reflns_number_total             5942
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5293.cif
_cod_data_source_block           I
_cod_database_code               2231592
_cod_database_fobs_code          2231592