Ethyl 2-[<i>N</i>-(2-formylphenyl)benzenesulfonamido]acetate
Ranjith, S.; Sugumar, P.; Sureshbabu, R.; Mohanakrishnan, A. K.; Ponnuswamy, M. N.; Acta Crystallographica Section E 65 (2009) o483–; doi:10.1107/S160053680900292X

data_2221023
_publ_section_title
;
 Ethyl 2-[<i>N</i>-(2-formylphenyl)benzenesulfonamido]acetate
;
_journal_coeditor_code           CI2739
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o483
_journal_paper_doi               10.1107/S160053680900292X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C17 H17 N O5 S'
_chemical_formula_moiety         'C17 H17 N O5 S'
_chemical_formula_sum            'C17 H17 N O5 S'
_chemical_formula_weight         347.38
_chemical_name_systematic
;
Ethyl 2-[<i>N</i>-(2-formylphenyl)benzenesulfonamido]acetate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3512(6)
_cell_length_b                   11.7820(6)
_cell_length_c                   12.8045(6)
_cell_measurement_reflns_used    5831
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.92
_cell_measurement_theta_min      2.35
_cell_volume                     1712.47(15)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13978
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.92
_diffrn_reflns_theta_min         2.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.253
_refine_ls_abs_structure_details 'Flack (1983), 2533 Friedel pairs'
_refine_ls_abs_structure_Flack   0.04(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         5831
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0418
_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^)+(0.0543P)^2^+0.0353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                3738
_reflns_number_total             5831
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2739.cif
_cod_data_source_block           I
_cod_database_code               2221023
_cod_database_fobs_code          2221023