Methyl 2-(benzenesulfonamido)acetate
Arshad, Muhammad Nadeem; Khan, Islam Ullah; Zia-ur-Rehman, Muhammad; Shafiq, Muhammad; Acta Crystallographica Section E 65 (2009) o1204–; doi:10.1107/S160053680901616X

data_2221928
_publ_section_title
;
 Methyl 2-(benzenesulfonamido)acetate
;
_journal_coeditor_code           BT2940
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1204
_journal_paper_doi               10.1107/S160053680901616X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C9 H11 N O4 S'
_chemical_formula_moiety         'C9 H11 N O4 S'
_chemical_formula_sum            'C9 H11 N O4 S'
_chemical_formula_weight         229.26
_chemical_melting_point          332
_chemical_name_systematic
;
Methyl 2-(benzenesulfonamido)acetate
;
_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                 100.087(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.7268(8)
_cell_length_b                   5.0781(4)
_cell_length_c                   10.9286(9)
_cell_measurement_reflns_used    2710
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.6
_cell_measurement_theta_min      2.6
_cell_volume                     531.46(7)
_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 0.995
_diffrn_measured_fraction_theta_max 0.988
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6159
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.28
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    0.298
_exptl_absorpt_correction_T_max  0.9765
_exptl_absorpt_correction_T_min  0.9346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plates
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.259
_refine_ls_abs_structure_details 'Flack  (1983), 394 Friedel pairs'
_refine_ls_abs_structure_Flack   0.089(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2216
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0357
_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^)+(0.0526P)^2^+0.0105P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                1944
_reflns_number_total             2216
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2940.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2221928
_cod_database_fobs_code          2221928