(<i>S</i>)-3-[(<i>R</i>)-2,4-Dimethylpent-4-enoyl]-4-isopropyl-5,5-diphenyl-1,3-oxazolidin-2-one
Tannert, Rene; Schürmann, Markus; Preut, Hans; Arndt, Hans-Dieter; Waldmann, Herbert; Acta Crystallographica Section E 63 (2007) o4381–o4381; doi:10.1107/S1600536807050295

data_2215947
_publ_section_title
(<i>S</i>)-3-[(<i>R</i>)-2,4-Dimethylpent-4-enoyl]-4-isopropyl-5,5-diphenyl-1,3-oxazolidin-2-one
_journal_coeditor_code           HB2580
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4381
_journal_page_last               o4381
_journal_paper_doi               10.1107/S1600536807050295
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C25 H29 N O3'
_chemical_formula_moiety         'C25 H29 N O3'
_chemical_formula_sum            'C25 H29 N O3'
_chemical_formula_weight         391.49
_chemical_name_systematic
;
(S)-3-[(R)-2,4-Dimethylpent-4-enoyl]-4-isopropyl-5,5-diphenyl-
1,3-oxazolidin-2-one
;
_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                   8.7567(11)
_cell_length_b                   10.0467(17)
_cell_length_c                   24.921(5)
_cell_measurement_reflns_used    15624
_cell_measurement_temperature    291.0(10)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      3.09
_cell_volume                     2192.4(6)
_computing_cell_refinement
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 1997) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291.0(10)
_diffrn_detector_area_resol_mean '19 vertical, 18 horizontal'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method
;
338 frames via \w-rotation (\D\w = 1%) and two times 20 s per frame
(three sets at different \k-angles)
;
_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  0.064
_diffrn_reflns_av_sigmaI/netI    0.4956
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15624
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.101
_refine_diff_density_min         -0.127
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1896
_refine_ls_R_factor_gt           0.0317
_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
 [1.0 exp(7.90(sin\q/\l)^2^)]/[\s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0857
_reflns_number_gt                628
_reflns_number_total             2223
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2580.cif
_cod_data_source_block           I
_cod_database_code               2215947
_cod_database_fobs_code          2215947