(4<i>S</i>)-3-[(2<i>R</i>,3<i>S</i>)-3-Hydroxy-2-methyl-3-phenylpropionyl]-4-isopropyloxazolidin-2-one
Hwang, In-Chul; Jang, Jung Hee; Kim, Taek Hyeon; Ha, Kwang; Acta Crystallographica Section C 62 (2006) o196–o198; doi:10.1107/S0108270106004884

data_2015224
_publ_section_title
(4<i>S</i>)-3-[(2<i>R</i>,3<i>S</i>)-3-Hydroxy-2-methyl-3-phenylpropionyl]-4-isopropyloxazolidin-2-one
_journal_coeditor_code           AV1281
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o196
_journal_page_last               o198
_journal_paper_doi               10.1107/S0108270106004884
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C16 H21 N O4'
_chemical_formula_moiety         'C16 H21 N O4'
_chemical_formula_sum            'C16 H21 N O4'
_chemical_formula_weight         291.34
_chemical_name_systematic
;
(4S)-3-[(2R,3S)-3-Hydroxy-2-methyl-3-phenylpropionyl]-4-
isopropyloxazolidin-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
_cell_angle_alpha                90.00
_cell_angle_beta                 113.394(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.6191(10)
_cell_length_b                   6.1749(5)
_cell_length_c                   12.0431(10)
_cell_measurement_reflns_used    634
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      1.84
_cell_volume                     793.03(12)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Bruker SMART 1000 area-detector CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0899
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5052
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.104
_refine_diff_density_min         -0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.817
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         1976
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.816
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0121P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0614
_reflns_number_gt                908
_reflns_number_total             1976
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1281.cif
_cod_data_source_block           I
_cod_original_cell_volume        793.02(11)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2015224
_cod_database_fobs_code          2015224