(2<i>R</i>)-3-[(4<i>S</i>)-4-Benzyl-2-oxo-3-oxazolidinyl]-3-oxo-2-[(1<i>R</i>,2<i>S</i>)-2-vinylcyclohexyl]propionic Acid Methyl Ester and (2<i>R</i>)-3-[(4<i>S</i>)-4-Benzyl-2-oxo-3-oxazolidinyl]-3-oxo-2-[(1<i>R</i>,2<i>S</i>)-2-vinylcyclopentyl]propionic Acid Methyl Ester
Schäfer, M.; Herbst-Irmer, R.; Pohl, E.; Schünke, C.; Tietze, L. F.; Acta Crystallographica Section C 52 (1996) 2029–2032; doi:10.1107/S010827019600159X

data_2005252
_publ_section_title
;(2<i>R</i>)-3-[(4<i>S</i>)-4-Benzyl-2-oxo-3-oxazolidinyl]-3-oxo-2-[(1<i>R</i>,2<i>S</i>)-2-vinylcyclohexyl]propionic
 Acid Methyl Ester and
 (2<i>R</i>)-3-[(4<i>S</i>)-4-Benzyl-2-oxo-3-oxazolidinyl]-3-oxo-2-[(1<i>R</i>,2<i>S</i>)-2-vinylcyclopentyl]propionic
 Acid Methyl Ester
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2029
_journal_page_last               2032
_journal_paper_doi               10.1107/S010827019600159X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C22 H27 N O5'
_chemical_formula_weight         385.45
_chemical_name_systematic
;
 (1'R,2R,2'S,4"S)-3-(4"-Benzyl-oxazolidin-2"-one-3"-yl)
 -3-oxo-2-(2'-vinyl-cyclohexyl)-propionic acid methyl ester
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3870(4)
_cell_length_b                   10.0616(4)
_cell_length_c                   21.722(1)
_cell_measurement_reflns_used    75
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      10.5
_cell_volume                     2051.60(15)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 four-circle diffractometer'
_diffrn_measurement_method       'profile from \q/2\q'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5345
_diffrn_reflns_theta_max         56.74
_diffrn_reflns_theta_min         4.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         .163
_refine_diff_density_min         -.129
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.0(3)
_refine_ls_extinction_coef       0.0060(6)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.044
_refine_ls_goodness_of_fit_obs   1.064
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         2731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_restrained_S_obs      1.064
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_obs          0.0429
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0715P)^2^+0.0545P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1122
_refine_ls_wR_factor_obs         0.1072
_reflns_number_observed          2428
_reflns_number_total             2732
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1097.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0715P)^2^+0.0545P] 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^)+(0.0715P)^2^+0.0545P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2051.6(2)
_cod_database_code               2005252