#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000498.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2000498
_journal_name_full  'Acta Cryst.'
_journal_year  1992
_journal_volume  C48
_journal_page_first  2088
_journal_page_last  2090
_publ_section_title
;
Ethyl (2R,3R,
SR)-3-(Ethoxycarbonyloxy)-2-[1-(p-tolylsulfinyl)cyclopropyl]-1-
pyrrolidinecarboxylate
;
loop_
_publ_author_name
 'Robinson, Paul D.'
 'Hua*, Duy H.'
 'Wu, Xiangyue'
 'Miao, Shou Wu'
 'Meled, Muriel'
_chemical_name_systematic
;
Ethyl (2R, 3R, SR)-3-(Ethoxycarbonyloxy)-2-[1-(p-tolylsulfinyl)
cyclopropyl]-1-pyrrolidinecarboxylate
;
_chemical_name_common  ?
_chemical_formula_moiety  'C20 H27 N O6 S'
_chemical_formula_sum  'C20 H27 N O6 S'
_chemical_formula_structural  ?
_chemical_formula_analytical  ?
_chemical_formula_weight  409.50
_chemical_melting_point  ?
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
 'x,y,z'
 '-x,-y,-z'
_cell_length_a  9.622(2)
_cell_length_b  27.282(7)
_cell_length_c  8.107(2)
_cell_angle_alpha  90.0
_cell_angle_beta  90.0
_cell_angle_gamma  90.0
_cell_volume  2128.1(8)
_cell_formula_units_Z  4
_cell_measurement_reflns_used  24
_cell_measurement_theta_min  8.1
_cell_measurement_theta_max  11.2
_cell_measurement_temperature  296
_exptl_crystal_description  platy
_exptl_crystal_colour  colorless
_exptl_crystal_size_max  0.51
_exptl_crystal_size_mid  0.28
_exptl_crystal_size_min  0.06
_exptl_crystal_size_rad  ?
_exptl_crystal_density_diffrn  1.278
_exptl_crystal_density_meas  ?
_exptl_crystal_density_method  ?
_exptl_crystal_F_000  872
_exptl_absorpt_correction_type  none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_diffrn_ambient_temperature  296
_diffrn_radiation_type  'Mo K\a'
_diffrn_radiation_wavelength  0.71069
_diffrn_radiation_source  x-ray_tube
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device  'Rigaku AFC5S diffractometer'
_diffrn_measurement_method  \w
_diffrn_reflns_number  2197
_diffrn_reflns_av_R_equivalents  no_equivalents_measured
_diffrn_reflns_av_sigmaI/netI  ?
_diffrn_reflns_theta_min  1.75
_diffrn_reflns_theta_max  25
_diffrn_reflns_limit_h_min  0
_diffrn_reflns_limit_h_max  11
_diffrn_reflns_limit_k_min  0
_diffrn_reflns_limit_k_max  32
_diffrn_reflns_limit_l_min  0
_diffrn_reflns_limit_l_max  9
_diffrn_reflns_reduction_process  ?
_diffrn_standards_number  3
_diffrn_standards_interval_count  100
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%   1.1
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
 0 -2 1
 -1 -4 1
 1 -4 1
_reflns_number_total  2172
_reflns_number_observed  1169
_reflns_observed_criterion  '[I>2\s(I)]'
_refine_ls_structure_factor_coef  F
_refine_ls_matrix_type  full
_refine_ls_R_factor_all  ?
_refine_ls_R_factor_obs  0.056
_refine_ls_wR_factor_all  ?
_refine_ls_wR_factor_obs  0.053
_refine_ls_goodness_of_fit_all  ?
_refine_ls_goodness_of_fit_obs  1.58
_refine_ls_restrained_S_all  ?
_refine_ls_restrained_S_obs  ?
_refine_ls_number_reflns  1169
_refine_ls_number_parameters  253
_refine_ls_number_restraints  ?
_refine_ls_number_constraints  ?
_refine_ls_hydrogen_treatment  noref
_refine_ls_weighting_scheme  'w = 4F~o~/\s^2^(F~o~^2^)'
_refine_ls_shift/esd_max  0.0003
_refine_ls_shift/esd_mean  ?
_refine_diff_density_max  0.23
_refine_diff_density_min  -0.21
_refine_ls_extinction_method  Zachariasen_type_2_Gaussian_isotropic
_refine_ls_extinction_coef  0.0
_refine_ls_abs_structure_details  ?
_refine_ls_abs_structure_Flack  ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
 C ? .002 .002 International_Tables_Vol_IV_Table_2.3.1
 H ? 0 0 International_Tables_Vol_IV_Table_2.3.1
 O ? .008 .006 International_Tables_Vol_IV_Table_2.3.1
 N ? .004 .003 International_Tables_Vol_IV_Table_2.3.1
 S ? .110 .124 International_Tables_Vol_IV_Table_2.3.1
;
 MSC/AFC Diffractometer Control Software
 (Molecular Structure Corporation, 1985)
;
;
 MSC/AFC Diffractometer Control  Software
;
;
 TEXSAN PROCESS
 (Molecular Structure Corporation, 1988)
;
;
MITHRIL (Gilmore, 1984) and DIRDIF (Beurskens, 1984)
;
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_type_symbol
 S(1) 0.1489(2) 0.93719(8) 0.0718(3) .0670(10)
            Uani ? ? S
 O(1) 0.3395(7) 0.7922(2) 0.2042(7) .075(2) Uani ? ? O
 O(2) 0.1728(7) 0.7747(2) 0.3920(7) .079(2) Uani ? ? O
 O(3) 0.1107(6) 0.9766(2) 0.1903(7) .083(2) Uani ? ? O
 O(4) 0.4211(6) 0.9169(2) 0.5737(7) .060(2) Uani ? ? O
 O(5) 0.5869(7) 0.9582(3) 0.4400(10)
           .107(3) Uani ? ? O
 O(6) 0.6147(7) 0.9275(3) 0.6960(10)
           .112(3) Uani ? ? O
 N(1) 0.2417(6) 0.8513(2) 0.3627(7) .045(2) Uani ? ? N
 C(2) 0.3354(8) 0.8900(2) 0.3080(10)
           .047(2) Uani ? ? C
 C(3) 0.3228(9) 0.9285(2) 0.4450(10)
           .052(2) Uani ? ? C
 C(4) 0.1820(10)
      0.9200(3) 0.5210(10)
          .059(3) Uani ? ? C
 C(5) 0.1592(8) 0.8649(3) 0.5070(10)
           .060(3) Uani ? ? C
 C(6) 0.3089(9) 0.9098(3) 0.1330(10)
           .054(2) Uani ? ? C
 C(7) 0.4300(10)
      0.9365(3) 0.0560(10)
          .079(3) Uani ? ? C
 C(8) 0.3900(10)
      0.8875(3) -0.0070(10)
           .070(3) Uani ? ? C
 C(9) 0.0288(8) 0.8883(3) 0.1030(10)
           .053(3) Uani ? ? C
 C(10) -0.0870(10)
     0.8968(3) 0.1980(10)
            .069(3) Uani ? ? C
 C(11) -0.1890(10)
     0.8611(4) 0.2150(10)
            .080(4) Uani ? ? C
 C(12) -0.1760(10)
     0.8164(3) 0.1370(10)
            .069(3) Uani ? ? C
 C(13) -0.0620(10)
     0.8092(3) 0.0390(10)
            .066(3) Uani ? ? C
 C(14) 0.0397(9) 0.8441(3) 0.0200(10)
            .063(3) Uani ? ? C
 C(15) -0.2880(10)
     0.7771(4) 0.1560(10)
            .104(2) Uani ? ? C
 C(16) 0.2590(10)
       0.8051(3) 0.3120(10)
           .055(3) Uani ? ? C
 C(17) 0.175(2) 0.7234(3) 0.3450(10)
           .128(4) Uani ? ? C
 C(18) 0.042(2) 0.7037(4) 0.378(2) .172(8) Uani ? ? C
 C(19) 0.5460(10)
       0.9365(4) 0.558(2) .081(4) Uani ? ? C
 C(20) 0.7530(10)
       0.9547(5) 0.710(2) .167(7) Uani ? ? C
 C(21) 0.8410(10)
       0.9240(8) 0.741(3) .230(8) Uani ? ? C
 H(2) 0.4273 0.8774 0.3105 0.056 Uiso calc C(2) H
 H(3) 0.3335 0.9610 0.4053 0.062 Uiso calc C(3) H
 H(4A) 0.1123 0.9374 0.4628 0.070 Uiso calc C(4) H
 H(4B) 0.1815 0.9300 0.6338 0.070 Uiso calc C(4) H
 H(5A) 0.0637 0.8575 0.4906 0.072 Uiso calc C(5) H
 H(5B) 0.1916 0.8484 0.6030 0.072 Uiso calc C(5) H
 H(7A) 0.5099 0.9464 0.1252 0.092 Uiso d ? H
 H(7B) 0.4058 0.9669 -0.0402 0.092 Uiso d ? H
 H(8A) 0.3305 0.8956 -0.1256 0.086 Uiso d ? H
 H(8B) 0.4279 0.8497 0.0266 0.086 Uiso d ? H
 H(10) -0.0980 0.9274 0.2517 0.083 Uiso calc C(10) H
 H(11) -0.2682 0.8676 0.2811 0.096 Uiso calc C(11) H
 H(13) -0.0526 0.7789 -0.0178 0.079 Uiso calc C(13) H
 H(14) 0.1168 0.8381 -0.0507 0.075 Uiso calc C(14) H
 H(15A) -0.2750 0.7601 0.2566 0.122 Uiso calc C(15) H
 H(15B) -0.2824 0.7547 0.0663 0.122 Uiso calc C(15) H
 H(15C) -0.3771 0.7923 0.1557 0.122 Uiso calc C(15) H
 H(17A) 0.1960 0.7204 0.2308 0.151 Uiso calc C(17) H
 H(17B) 0.2433 0.7064 0.4075 0.151 Uiso calc C(17) H
 H(18A) -0.0150 0.7281 0.4273 0.206 Uiso calc C(18) H
 H(18B) 0.0001 0.6933 0.2772 0.206 Uiso calc C(18) H
 H(18C) 0.0500 0.6765 0.4502 0.206 Uiso calc C(18) H
 H(20A) 0.7741 0.9708 0.6093 0.197 Uiso calc C(20) H
 H(20B) 0.7484 0.9782 0.7966 0.197 Uiso calc C(20) H
 H(21A) 0.9309 0.9380 0.7265 0.274 Uiso calc C(21) H
 H(21B) 0.8311 0.9133 0.8518 0.274 Uiso calc C(21) H
 H(21C) 0.8306 0.8969 0.6686 0.274 Uiso calc C(21) H