(<i>S</i>)-3-[(<i>S</i>)-5-(4-Fluorophenyl)-5-hydroxypentanoyl]-4-phenyloxazolidin-2-one 0.67-hydrate
Wang, Xiao-Guang; Ma, Qing-Shuang; Sun, Bin; Xu, Lei; Zhan, Feng-Tao; Zheng, Geng-Xiu; IUCrData 2 (2017) x170213–; doi:10.1107/S2414314617002139

data_1545480
_publ_section_title
;
 (<i>S</i>)-3-[(<i>S</i>)-5-(4-Fluorophenyl)-5-hydroxypentanoyl]-4-phenyloxazolidin-2-one
 0.67-hydrate
;
_journal_coeditor_code           SJ4083
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x170213
_journal_paper_doi               10.1107/S2414314617002139
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          '3C20 H20 F N O4, 2H2 O'
_chemical_formula_moiety         'C20 H20 F N O4, 2/3(H2 O)'
_chemical_formula_sum            'C20 H21.33333 F N O4.66667'
_chemical_formula_weight         369.38
_chemical_name_systematic
'(<i>S</i>)-3-[(<i>S</i>)-5-(4-Fluorophenyl)-5-hydroxypentanoyl]-4-phenyloxazolidin-2-one 0.67-hydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_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
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.517(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   15.4975(10)
_cell_length_b                   7.8125(5)
_cell_length_c                   24.1875(18)
_cell_measurement_reflns_used    10080
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.3300
_cell_measurement_theta_min      5.4830
_cell_volume                     2792.7(4)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku, 2015)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 16.0355
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Xcalibur Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29311
_diffrn_reflns_theta_full        66.59
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_min         5.53
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.306
_refine_ls_abs_structure_details
;
Flack (1983), <b>??? Friedel pairs</b>
;
_refine_ls_abs_structure_Flack   0.07(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         9875
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0733P)^2^+0.0055P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1190
_reflns_number_gt                8563
_reflns_number_total             9875
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj4083sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-02-27
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C60 H64 F3 N3 O14'
_cod_original_formula_weight         1108.14
_cod_original_formula_moiety         '3(C20 H20 F N O4), 2(H2 O)'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        2792.7(3)
_cod_database_code               1545480
_cod_database_fobs_code 1545480