(2<i>E</i>,4'<i>S</i>)-2-(4'-Benzyl-2'-oxo-3'-oxazolidinylcarbonyl)-3-phenylacrylic Acid Methyl Ester
Pohl, E.; Schünke, C.; Tietze, L. F.; Acta Crystallographica Section C 52 (1996) 246–248; doi:10.1107/S0108270195010730

data_2004332
_publ_section_title
;(2<i>E</i>,4'<i>S</i>)-2-(4'-Benzyl-2'-oxo-3'-oxazolidinylcarbonyl)-3-phenylacrylic
 Acid Methyl Ester
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              246
_journal_page_last               248
_journal_paper_doi               10.1107/S0108270195010730
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C21 H19 N O5'
_chemical_formula_weight         365.37
_chemical_name_systematic
;
(4'S)-2-(Benzyl-oxazolidine-2'-one-3'carbonyl)-3-phenylacrylic acid methyl
ester
;
_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                 107.21(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.929(2)
_cell_length_b                   8.750(2)
_cell_length_c                   11.230(2)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     932.0(3)
_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, 1985)'
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device       'Stoe-Huber four-circle diffractometer'
_diffrn_measurement_method       'profile data 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  0.0119
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3302
_diffrn_reflns_theta_max         22.55
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.098
_refine_diff_density_min         -0.151
_refine_ls_abs_structure_details 'x = 0.3 (Flack, 1983)'
_refine_ls_abs_structure_Flack   0.3(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.058
_refine_ls_goodness_of_fit_obs   1.058
_refine_ls_hydrogen_treatment    'H atoms refined using riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         2469
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.058
_refine_ls_restrained_S_obs      1.058
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_obs          0.0287
_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^)+(0.0438P)^2^+0.1108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0704
_refine_ls_wR_factor_obs         0.0693
_reflns_number_observed          2405
_reflns_number_total             2469
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1277.cif
_cod_data_source_block           schunki
_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:

'_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_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^)+(0.0438P)^2^+0.1108P] 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^)+(0.0438P)^2^+0.1108P] 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_H-M      'P 21'
_cod_database_code               2004332