(2<i>S</i>)-Methyl 2-(<i>p</i>-toluenesulfonamido)propanoate
Syed, Tayyaba; Hameed, Shahid; Jones, Peter G.; Schmidt-Meier, Andrea; Acta Crystallographica Section E 65 (2009) o1300–; doi:10.1107/S1600536809017371

data_2222040
_publ_section_title
;
 (2<i>S</i>)-Methyl 2-(<i>p</i>-toluenesulfonamido)propanoate
;
_journal_coeditor_code           HG2507
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1300
_journal_paper_doi               10.1107/S1600536809017371
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C11 H15 N O4 S'
_chemical_formula_moiety         'C11 H15 N O4 S'
_chemical_formula_sum            'C11 H15 N O4 S'
_chemical_formula_weight         257.30
_chemical_melting_point_gt       363
_chemical_melting_point_lt       365
_chemical_name_systematic
;
(2<i>S</i>)-Methyl 2-(<i>p</i>-toluenesulfonamido)propanoate
;
_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                   7.1948(2)
_cell_length_b                   11.2552(3)
_cell_length_c                   15.3311(4)
_cell_measurement_reflns_used    40101
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.5914
_cell_measurement_theta_min      2.2373
_cell_volume                     1241.50(6)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2008)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2008)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2008)
;
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       \w-scan
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0133
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            55416
_diffrn_reflns_theta_full        32.03
_diffrn_reflns_theta_max         32.03
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.312
_refine_ls_abs_structure_details 'Flack (1983), 1818 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         4284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0220
_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^)+(0.0451P)^2^+0.0628P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0634
_reflns_number_gt                4060
_reflns_number_total             4284
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            hg2507.cif
_cod_data_source_block           I
_cod_database_code               2222040
_cod_database_fobs_code          2222040