<i>threo</i>-Diethyl 2-ethyl-2-hydroxy-3-(4-methylbenzenesulfonamido)succinate
Mekki, Sofiane; Rolland, Valérie; van der Lee, Arie; Rolland, Marc; Acta Crystallographica Section E 67 (2011) o2181–o2182; doi:10.1107/S1600536811029527

data_2231064
_publ_section_title
;
 <i>threo</i>-Diethyl
 2-ethyl-2-hydroxy-3-(4-methylbenzenesulfonamido)succinate
;
_journal_coeditor_code           DN2708
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2181
_journal_page_last               o2182
_journal_paper_doi               10.1107/S1600536811029527
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C17 H25 N O7 S'
_chemical_formula_moiety         'C17 H25 N O7 S'
_chemical_formula_sum            'C17 H25 N O7 S'
_chemical_formula_weight         387.44
_chemical_name_systematic
;
<i>threo</i>-Diethyl 2-ethyl-2-hydroxy-3-(4-methylbenzenesulfonamido)succinate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.800(2)
_cell_angle_beta                 91.153(2)
_cell_angle_gamma                112.513(3)
_cell_formula_units_Z            4
_cell_length_a                   9.5424(3)
_cell_length_b                   12.2708(4)
_cell_length_c                   18.2427(5)
_cell_measurement_reflns_used    6999
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      67.28
_cell_measurement_theta_min      4.55
_cell_volume                     1972.36(11)
_computing_cell_refinement       '<i>CrysAlis PRO</i> (Agilent, 2010)'
_computing_data_collection       '<i>CrysAlis PRO</i> (Agilent, 2010)'
_computing_data_reduction        '<i>CrysAlis PRO</i> (Agilent, 2010)'
_computing_molecular_graphics
'<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009) and <i>Jmol</i> (Jmol, 2011)'
_computing_publication_material
;
<i>PLATON</i> (Spek, 2009) and <i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement  <i>SHELXS97</i>
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0143
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire3 Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25194
_diffrn_reflns_theta_full        67.28
_diffrn_reflns_theta_max         67.28
_diffrn_reflns_theta_min         4.55
_exptl_absorpt_coefficient_mu    1.788
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.10975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Agilent, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             824
_exptl_crystal_size_max          .27
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .12
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.313
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         6999
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0660P)^2^+0.4378P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                6214
_reflns_number_total             6999
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2708.cif
_cod_data_source_block           I
_cod_original_cell_volume        1972.36(10)
_cod_database_code               2231064
_cod_database_fobs_code          2231064