(2<i>S</i>)-3-Carbamoyl-2-(4-methoxybenzenesulfonamido)propanoic acid
Mubashar-ur-Rehman, Hafiz; Khan, Islam Ullah; Arshad, Muhammad Nadeem; Holman, K. Travis; Acta Crystallographica Section E 66 (2010) o2596–; doi:10.1107/S160053681003607X

data_2227519
_publ_section_title
;
 (2<i>S</i>)-3-Carbamoyl-2-(4-methoxybenzenesulfonamido)propanoic acid
;
_journal_coeditor_code           HB5624
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2596
_journal_paper_doi               10.1107/S160053681003607X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C11 H14 N2 O6 S'
_chemical_formula_moiety         'C11 H14 N2 O6 S'
_chemical_formula_sum            'C11 H14 N2 O6 S'
_chemical_formula_weight         302.30
_chemical_name_systematic
;
(2<i>S</i>)-3-Carbamoyl-2-(4-methoxybenzenesulfonamido)propanoic acid
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.0900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.14620(10)
_cell_length_b                   8.9874(2)
_cell_length_c                   11.1418(2)
_cell_measurement_reflns_used    8744
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.55
_cell_measurement_theta_min      2.97
_cell_volume                     680.22(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997), PLATON (Spek, 2009) and X-SEED
(Barbour, 2001)
;
_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      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
'Siemens SMART diffractometer equipped with a Bruker APEXII detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15356
_diffrn_reflns_theta_full        28.60
_diffrn_reflns_theta_max         28.60
_diffrn_reflns_theta_min         2.97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.265
_exptl_absorpt_correction_T_max  0.9416
_exptl_absorpt_correction_T_min  0.8968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.229
_refine_ls_abs_structure_details 'Flack (1983), <b>1581 Friedel pairs</b>'
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3434
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0243
_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^)+(0.0368P)^2^+0.1181P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0631
_reflns_number_gt                3335
_reflns_number_total             3434
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5624.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2227519
_cod_database_fobs_code          2227519