(2<i>R</i>,3<i>S</i>)-3-Phenyl-2-[(2<i>S</i>,4<i>S</i>)-4-phenyl-3-tosyl-1,3-oxazolidin-2-yl]cyclopentanone
Berger, Bernd; Bolte, Michael; Acta Crystallographica Section C 54 (1998) 1106–1107; doi:10.1107/S0108270198002169

data_2007534
_publ_section_title
(2<i>R</i>,3<i>S</i>)-3-Phenyl-2-[(2<i>S</i>,4<i>S</i>)-4-phenyl-3-tosyl-1,3-oxazolidin-2-yl]cyclopentanone
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1106
_journal_page_last               1107
_journal_paper_doi               10.1107/S0108270198002169
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C27 H27 N O4 S'
_chemical_formula_sum            'C27 H27 N O4 S'
_chemical_formula_weight         461.56
_chemical_name_systematic
;
(2R,3S)-3-Phenyl-2-[(2S,4S)-4-phenyl-3-tosyl-1,3-oxazolidin-2-yl]
cyclopentanone
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.783(2)
_cell_length_b                   11.9100(10)
_cell_length_c                   10.395(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      30
_cell_volume                     1195.9(4)
_computing_cell_refinement       SDP
_computing_data_collection       'SDP (Enraf-Nonius, 1985)'
_computing_data_reduction        SDP
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXL96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD4 4-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'highly oriented graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_sigmaI/netI    0.012
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3009
_diffrn_reflns_theta_max         59.90
_diffrn_reflns_theta_min         4.31
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  92
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.472
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type
'empirical, measuring nine \y scans (North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       'transparent block'
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.224
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.004(17)
_refine_ls_extinction_coef       0.0102(6)
_refine_ls_extinction_method     SHELXL96
_refine_ls_goodness_of_fit_all   1.071
_refine_ls_goodness_of_fit_obs   1.073
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         2837
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.071
_refine_ls_restrained_S_obs      1.073
_refine_ls_R_factor_all          0.032
_refine_ls_R_factor_obs          .032
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0557P)^2^+0.2002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.086
_refine_ls_wR_factor_obs         .086
_reflns_number_observed          2813
_reflns_number_total             2837
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1271.cif
_cod_data_source_block           hobb1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0557P)^2^+0.2002P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0557P)^2^+0.2002P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2007534