Ethyl (2<i>R</i>,3<i>R</i>,<i>SR</i>)-3-(ethoxycarbonyloxy)-2-[1-(<i>p</i>-tolylsulfinyl)cyclopropyl]-1-pyrrolidinecarboxylate
Robinson, P. D.; Hua, D. H.; Wu, X.; Miao, S. W.; Meled, M.; Acta Crystallographica Section C 48 (1992) 2088–2090; doi:10.1107/S010827019200814X

data_2000498
_publ_section_title
;Ethyl
 (2<i>R</i>,3<i>R</i>,<i>SR</i>)-3-(ethoxycarbonyloxy)-2-[1-(<i>p</i>-tolylsulfinyl)cyclopropyl]-1-pyrrolidinecarboxylate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2088
_journal_page_last               2090
_journal_paper_doi               10.1107/S010827019200814X
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C20 H27 N O6 S'
_chemical_formula_sum            'C20 H27 N O6 S'
_chemical_formula_weight         409.50
_chemical_name_systematic
;
Ethyl (2R, 3R, SR)-3-(Ethoxycarbonyloxy)-2-[1-(p-tolylsulfinyl)
cyclopropyl]-1-pyrrolidinecarboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.622(2)
_cell_length_b                   27.282(7)
_cell_length_c                   8.107(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296
_cell_measurement_theta_max      11.2
_cell_measurement_theta_min      8.1
_cell_volume                     2128.1(9)
_computing_cell_refinement
;
 MSC/AFC Diffractometer Control  Software
;
_computing_data_collection
;
 MSC/AFC Diffractometer Control Software
 (Molecular Structure Corporation, 1985)
;
_computing_data_reduction
;
 TEXSAN PROCESS
 (Molecular Structure Corporation, 1988)
;
_computing_molecular_graphics    'TEXSAN ORTEP (Johnson, 1965)'
_computing_publication_material  'TEXSAN FINISH'
_computing_structure_refinement  'TEXSAN LS'
_computing_structure_solution
;
MITHRIL (Gilmore, 1984) and DIRDIF (Beurskens, 1984)
;
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC5S diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         x-ray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  no_equivalents_measured
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2197
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_description       platy
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.21
_refine_ls_extinction_coef       0.0
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
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_refine_ls_hydrogen_treatment    noref
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_refine_ls_number_parameters     253
_refine_ls_number_reflns         1169
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.053
_reflns_number_observed          1169
_reflns_number_total             2172
_reflns_observed_criterion       '[I>2\s(I)]'
_cod_data_source_file            cr1017.cif
_cod_data_source_block           default
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2128.1(8)
_cod_original_sg_symbol_H-M      'P 21 21 21'
_cod_database_code               2000498