(4<i>S</i>)-({-})-4-Benzyl-2,2-dimethyl-3-<i>o</i>-toluoyl-1,3-oxazolidine
Gzella, Andrzej K.; Chrzanowska, Maria; Dreas, Agnieszka; Meissner, Zofia; Acta Crystallographica Section E 66 (2010) o2850–; doi:10.1107/S1600536810040699

data_2227255
_publ_section_title
;
 (4<i>S</i>)-({-})-4-Benzyl-2,2-dimethyl-3-<i>o</i>-toluoyl-1,3-oxazolidine
;
_journal_coeditor_code           BT5373
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2850
_journal_paper_doi               10.1107/S1600536810040699
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C20 H23 N O2'
_chemical_formula_moiety         'C20 H23 N O2'
_chemical_formula_sum            'C20 H23 N O2'
_chemical_formula_weight         309.39
_chemical_melting_point_gt       361
_chemical_melting_point_lt       363
_chemical_name_systematic
;
(4<i>S</i>)-(-)-4-Benzyl-2,2-dimethyl-3-<i>o</i>-toluoyl-1,3-oxazolidine
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9951(2)
_cell_length_b                   17.2768(3)
_cell_length_c                   9.1899(2)
_cell_measurement_reflns_used    8954
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      75.31
_cell_measurement_theta_min      2.56
_cell_volume                     1745.71(6)
_computing_cell_refinement
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 5.2679
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type
'Oxford Diffraction SuperNova Single source at offset Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0129
_diffrn_reflns_av_sigmaI/netI    0.0081
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9043
_diffrn_reflns_theta_full        75.46
_diffrn_reflns_theta_max         75.46
_diffrn_reflns_theta_min         4.77
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.131
_refine_ls_abs_structure_details 'Flack (1983), 1301 Friedel pairs'
_refine_ls_abs_structure_Flack   0.11(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3332
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0269
_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^)+(0.0438P)^2^+0.2282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0729
_reflns_number_gt                3315
_reflns_number_total             3332
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5373.cif
_cod_data_source_block           I
_cod_database_code               2227255
_cod_database_fobs_code          2227255