(4<i>R</i>)-4-Benzyl-3-{(4<i>S</i>)-4-chloro-4-[(<i>S</i>)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoyl}-1,3-oxazolidin-2-one
Börding, Sandra; Strohmann, Carsten; Preut, Hans; Hiersemann, Martin; Acta Crystallographica Section E 68 (2012) o169–; doi:10.1107/S1600536811053840

data_2233132
_publ_section_title
;
 (4<i>R</i>)-4-Benzyl-3-{(4<i>S</i>)-4-chloro-4-[(<i>S</i>)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoyl}-1,3-oxazolidin-2-one
;
_journal_coeditor_code           FF2045
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o169
_journal_paper_doi               10.1107/S1600536811053840
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C19 H24 Cl N O5'
_chemical_formula_moiety         'C19 H24 Cl N O5'
_chemical_formula_sum            'C19 H24 Cl N O5'
_chemical_formula_weight         381.84
_chemical_name_systematic
;
(4<i>R</i>)-4-Benzyl-3-{(4<i>S</i>)-4-chloro-4-[(<i>S</i>)-2,2-
dimethyl-1,3-dioxolan-4-yl]butanoyl}-1,3-oxazolidin-2-one
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.023(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.7552(9)
_cell_length_b                   5.9139(4)
_cell_length_c                   13.8789(11)
_cell_measurement_reflns_used    2793
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.0305
_cell_measurement_theta_min      2.7556
_cell_volume                     912.16(13)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics
'SHELXTL-Plus (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL-Plus (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0560
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Sapphire3'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0915
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6562
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_T_max  0.9536
_exptl_absorpt_correction_T_min  0.9102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2008)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.208
_refine_ls_abs_structure_details 'Flack (1983), 1198 Friedel pairs'
_refine_ls_abs_structure_Flack   0.11(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3594
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0070P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0447
_refine_ls_wR_factor_ref         0.0469
_reflns_number_gt                2515
_reflns_number_total             3594
_reflns_threshold_expression     I>2s(I)
_cod_data_source_file            ff2045.cif
_cod_data_source_block           I
_cod_original_cell_volume        912.16(12)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2233132
_cod_database_fobs_code          2233132