2-(4-Methylbenzenesulfonamido)-2-phenylacetic acid
Mariam, Irfana; Akkurt, Mehmet; Sharif, Shahzad; Akhtar, Noreen; Khan, Islam Ullah; Acta Crystallographica Section E 65 (2009) o2797–; doi:10.1107/S1600536809042299

data_2223780
_publ_section_title
;
 2-(4-Methylbenzenesulfonamido)-2-phenylacetic acid
;
_journal_coeditor_code           HB5142
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2797
_journal_paper_doi               10.1107/S1600536809042299
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C15 H15 N O4 S'
_chemical_formula_moiety         'C15 H15 N O4 S'
_chemical_formula_sum            'C15 H15 N O4 S'
_chemical_formula_weight         305.35
_chemical_name_common
;
4-Methyl-<i>N</i>-(2-oxo-1-phenylethyl)benzenesulfonamide
;
_chemical_name_systematic
;
2-(4-Methylbenzenesulfonamido)-2-phenylacetic acid
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.6592(12)
_cell_length_b                   11.208(2)
_cell_length_c                   23.342(4)
_cell_measurement_reflns_used    533
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15.04
_cell_measurement_theta_min      2.52
_cell_volume                     1480.5(5)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1478
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3753
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        28.60
_diffrn_reflns_theta_max         28.60
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(XABS2; Parkin <i>et al.</i>,  1995)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.377
_refine_ls_abs_structure_details 'Flack (1983), 1550 Freidel pairs'
_refine_ls_abs_structure_Flack   -0.11(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.1830
_refine_ls_R_factor_gt           0.0660
_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^)+(0.0657P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1919
_reflns_number_gt                1502
_reflns_number_total             3753
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5142.cif
_cod_data_source_block           I
_cod_database_code               2223780
_cod_database_fobs_code          2223780