(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_2005253
_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            'C21 H25 N O5'
_chemical_formula_weight         371.42
_chemical_name_systematic
;
(1'R,2R,2'S,4''S)-3-(4''-Benzyl-oxazolidin-2''-one-3''-yl)
-3-oxo-2-(2'-vinyl-cyclopentyl)-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                   9.272(5)
_cell_length_b                   9.699(2)
_cell_length_c                   21.210(6)
_cell_measurement_reflns_used    52
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     1907.4(12)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988b)'
_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      153(2)
_diffrn_measurement_device       'Stoe-Siemens AED four-circle diffractometer'
_diffrn_measurement_method       'profile from 2\q/\w'
_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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            5584
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         .385
_refine_diff_density_min         -.171
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.2(13)
_refine_ls_extinction_coef       0.0082(14)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.079
_refine_ls_goodness_of_fit_obs   1.042
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_restrained_S_obs      1.042
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_obs          0.0415
_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^)+(0.0441P)^2^+0.7871P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1072
_refine_ls_wR_factor_obs         0.0979
_reflns_number_observed          3029
_reflns_number_total             3361
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1097.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0441P)^2^+0.7871P] 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^)+(0.0441P)^2^+0.7871P] 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        1907(1)
_cod_original_sg_symbol_H-M      ' P 21 21 21'
_cod_database_code               2005253