Methyl 2-(4-methylphenylsulfonamido)-3-phenylpropanoate
Ping Yin; Mao-Lin Hu; Jing Xiong; Xiao-Wei Yan; Acta Crystallographica Section E 63 (2007) o2707–o2707; doi:10.1107/S1600536807018600

data_2213568
_publ_section_title
;
 Methyl 2-(4-methylphenylsulfonamido)-3-phenylpropanoate
;
_journal_coeditor_code           SJ2288
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2707
_journal_page_last               o2707
_journal_paper_doi               10.1107/S1600536807018600
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C17 H19 N O4 S'
_chemical_formula_moiety         'C17 H19 N O4 S'
_chemical_formula_sum            'C17 H19 N O4 S'
_chemical_formula_weight         333.39
_chemical_name_systematic
;
Methyl 2-(4-methylphenylsulfonamido)-3-phenylpropanoate
;
_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            8
_cell_length_a                   7.5812(4)
_cell_length_b                   11.6107(7)
_cell_length_c                   37.659(2)
_cell_measurement_reflns_used    3436
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.15
_cell_measurement_theta_min      2.16
_cell_volume                     3314.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX 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  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            17577
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  0.9789
_exptl_absorpt_correction_T_min  0.9384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.358
_refine_ls_abs_structure_details 'Flack (1983), 2489 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.030(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         5844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0775
_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^)+(0.0689P)^2^+1.5711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1656
_refine_ls_wR_factor_ref         0.1717
_reflns_number_gt                5517
_reflns_number_total             5844
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2288.cif
_cod_data_source_block           I
_cod_original_cell_volume        3314.8(3)
_cod_database_code               2213568
_cod_database_fobs_code          2213568