(2<i>R</i>,3<i>S</i>)-Methyl 2-hydroxy-3-(4-methylbenzenesulfonamido)-3-phenylpropanoate
Fadlalla, Mohamed I.; Friedrich, Holger B.; Maguire, Glenn E. M.; Omondi, Bernard; Acta Crystallographica Section E 66 (2010) o3279–o3280; doi:10.1107/S160053681004780X

data_2228314
_publ_section_title
;
 (2<i>R</i>,3<i>S</i>)-Methyl
 2-hydroxy-3-(4-methylbenzenesulfonamido)-3-phenylpropanoate
;
_journal_coeditor_code           FL2324
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3279
_journal_page_last               o3280
_journal_paper_doi               10.1107/S160053681004780X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C17 H19 N O5 S'
_chemical_formula_moiety         'C17 H19 N O5 S'
_chemical_formula_sum            'C17 H19 N O5 S'
_chemical_formula_weight         349.39
_chemical_name_systematic
;
(2<i>R</i>,3<i>S</i>)-Methyl
2-hydroxy-3-(4-methylbenzenesulfonamido)-3-phenylpropanoate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 105.386(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4053(8)
_cell_length_b                   5.4655(4)
_cell_length_c                   29.3768(19)
_cell_measurement_reflns_used    18868
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      2.03
_cell_volume                     1610.8(2)
_computing_cell_refinement       'SAINT-plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2007)'
_computing_molecular_graphics
'DIAMOND (Brandenburg & Putz, 2005), ORTEP3 (Farrugia, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker X8 APEXII 4K Kappa CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            17784
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_T_max  0.9797
_exptl_absorpt_correction_T_min  0.9709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.65
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         4016
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.04
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0409P)^2^+1.5018P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1003
_reflns_number_gt                3212
_reflns_number_total             4016
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fl2324.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228314
_cod_database_fobs_code          2228314