(4<i>S</i>)-4-Benzyl-<i>N</i>-{[(4<i>S</i>)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]sulfonyl}-2-oxo-1,3-oxazolidine-3-carboxamide
Berredjem, Malika; Allaoui, Assia; Direm, Amani; Aouf, Noureddine; Benali-Cherif, Nourredine; Acta Crystallographica Section E 66 (2010) o1611–o1612; doi:10.1107/S1600536810020866

data_2226567
_publ_section_title
;
 (4<i>S</i>)-4-Benzyl-<i>N</i>-{[(4<i>S</i>)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]sulfonyl}-2-oxo-1,3-oxazolidine-3-carboxamide
;
_journal_coeditor_code           KP2261
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1611
_journal_page_last               o1612
_journal_paper_doi               10.1107/S1600536810020866
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C21 H21 N3 O7 S'
_chemical_formula_moiety         'C21 H21 N3 O7 S'
_chemical_formula_sum            'C21 H21 N3 O7 S'
_chemical_formula_weight         459.48
_chemical_name_systematic
;
(4<i>S</i>)-4-Benzyl-<i>N</i>-{[(4<i>S</i>)-4-benzyl-2-oxo-1,3-oxazolidin-
3-yl]sulfonyl}-2-oxo-1,3-oxazolidine-3-carboxamide
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.504(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.4262(3)
_cell_length_b                   9.7171(2)
_cell_length_c                   10.7402(2)
_cell_measurement_reflns_used    3258
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.97
_cell_measurement_theta_min      2.49
_cell_volume                     1066.26(4)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       '\w - \q scans'
_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  0.0960
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17946
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.474
_refine_ls_abs_structure_details 'Flack (1983), 1981 Friedel pairs'
_refine_ls_abs_structure_Flack   0.06(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5245
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0536
_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^)+(0.0929P)^2^+0.0529P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1520
_reflns_number_gt                3795
_reflns_number_total             5245
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kp2261.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2226567
_cod_database_fobs_code          2226567