#------------------------------------------------------------------------------
#$Date: 2011-09-28 16:24:46 +0200 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/88/2008860.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_2008860
loop_
_publ_author_name
'Rub\'en A.Toscano '
'Alejandra Carrasco'
'Benjam\'in Ortiz'
'Rub\'en S\'anchez-Obreg\'on'
'Fernando Walle'
'Francisco Yuste'
_publ_section_title
;
(2S,SR)-tert-Butyl 2-(p-tolylsulfinylacetyl)pyrrolidine-1-carboxylate
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1605
_journal_page_last               1607
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C18 H25 N O4 S'
_chemical_formula_weight         351.45
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.450(2)
_cell_length_b                   11.5810(10)
_cell_length_c                   17.5440(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1920.0(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.216
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (17 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2008860
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
S1 0.81278(14) 0.75360(15) 0.05084(9) 0.0619(4) Uani d . 1 . . S
O1 0.7863(4) 0.4783(3) 0.2508(2) 0.0656(11) Uani d . 1 . . O
O2 0.8545(4) 0.2913(3) 0.2650(3) 0.0751(13) Uani d . 1 . . O
O3 0.8848(6) 0.5018(4) 0.0756(3) 0.0929(17) Uani d . 1 . . O
O4 0.7182(5) 0.7638(5) 0.1177(3) 0.0926(14) Uani d . 1 . . O
N1 0.9974(4) 0.4215(4) 0.2099(3) 0.0558(11) Uani d . 1 . . N
C2 1.0294(5) 0.5378(4) 0.1848(3) 0.0515(13) Uani d . 1 . . C
H2 1.0060 0.5919 0.2242 0.080 Uiso d R 1 . . H
C3 1.1911(6) 0.5323(5) 0.1726(4) 0.0665(16) Uani d . 1 . . C
H3A 1.2205 0.5853 0.1336 0.080 Uiso d R 1 . . H
H3B 1.2405 0.5501 0.2190 0.080 Uiso d R 1 . . H
C4 1.2168(6) 0.4100(5) 0.1503(4) 0.0754(18) Uani d . 1 . . C
H4A 1.2006 0.4006 0.0966 0.080 Uiso d R 1 . . H
H4B 1.3121 0.3872 0.1617 0.080 Uiso d R 1 . . H
C5 1.1120(6) 0.3393(5) 0.1963(4) 0.0618(14) Uani d . 1 . . C
H5A 1.1524 0.3135 0.2435 0.080 Uiso d R 1 . . H
H5B 1.0789 0.2738 0.1679 0.080 Uiso d R 1 . . H
C6 0.8764(5) 0.3894(4) 0.2439(3) 0.0529(12) Uani d . 1 . . C
C7 0.6587(5) 0.4694(5) 0.2975(3) 0.0572(14) Uani d . 1 . . C
C8 0.5905(7) 0.5866(6) 0.2856(5) 0.100(3) Uani d . 1 . . C
H8A 0.6565 0.6449 0.3012 0.080 Uiso d R 1 . . H
H8B 0.5773 0.5950 0.2316 0.080 Uiso d R 1 . . H
H8C 0.5025 0.5933 0.3126 0.080 Uiso d R 1 . . H
C9 0.5644(7) 0.3786(8) 0.2673(5) 0.105(3) Uani d . 1 . . C
H9A 0.6163 0.3098 0.2551 0.080 Uiso d R 1 . . H
H9B 0.4882 0.3605 0.3015 0.080 Uiso d R 1 . . H
H9C 0.5228 0.4062 0.2208 0.080 Uiso d R 1 . . H
C10 0.6953(10) 0.4518(10) 0.3773(4) 0.142(5) Uani d . 1 . . C
H10A 0.7840 0.4879 0.3893 0.080 Uiso d R 1 . . H
H10B 0.6239 0.4731 0.4137 0.080 Uiso d R 1 . . H
H10C 0.7100 0.3704 0.3839 0.080 Uiso d R 1 . . H
C11 0.9537(6) 0.5691(5) 0.1117(3) 0.0615(15) Uani d . 1 . . C
C12 0.9762(6) 0.6928(5) 0.0853(4) 0.0674(16) Uani d . 1 . . C
H12A 1.0451 0.6935 0.0451 0.080 Uiso d R 1 . . H
H12B 1.0116 0.7389 0.1265 0.080 Uiso d R 1 . . H
C13 0.8837(6) 0.8940(5) 0.0321(3) 0.0574(14) Uani d . 1 . . C
C14 0.9765(6) 0.9116(6) -0.0269(3) 0.0670(16) Uani d . 1 . . C
H14 1.0052 0.8467 -0.0572 0.080 Uiso d R 1 . . H
C15 1.0293(7) 1.0191(7) -0.0415(4) 0.086(2) Uani d . 1 . . C
H15 1.0929 1.0310 -0.0834 0.080 Uiso d R 1 . . H
C16 0.9894(10) 1.1129(7) 0.0028(5) 0.095(3) Uani d . 1 . . C
C17 0.8964(9) 1.0948(6) 0.0607(5) 0.098(2) Uani d . 1 . . C
H17 0.8684 1.1599 0.0910 0.080 Uiso d R 1 . . H
C18 0.8426(8) 0.9857(6) 0.0756(4) 0.080(2) Uani d . 1 . . C
H18 0.7796 0.9735 0.1177 0.080 Uiso d R 1 . . H
C19 1.0457(12) 1.2306(9) -0.0176(6) 0.157(5) Uani d . 1 . . C
H19A 0.9855 1.2860 0.0070 0.080 Uiso d R 1 . . H
H19B 1.1364 1.2357 0.0069 0.080 Uiso d R 1 . . H
H19C 1.0521 1.2436 -0.0715 0.080 Uiso d R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S1 0.0508(6) 0.0641(7) 0.0708(8) 0.0005(8) -0.0104(7) -0.0042(9)
O1 0.0486(18) 0.053(2) 0.095(3) 0.0057(18) 0.018(2) 0.024(2)
O2 0.061(2) 0.052(2) 0.112(3) 0.0042(18) 0.014(2) 0.025(2)
O3 0.104(4) 0.071(3) 0.103(4) -0.022(3) -0.042(3) 0.005(3)
O4 0.069(2) 0.094(3) 0.115(3) -0.009(3) 0.029(3) -0.008(3)
N1 0.038(2) 0.053(2) 0.076(3) 0.003(2) 0.007(2) 0.008(2)
C2 0.040(2) 0.047(3) 0.068(3) 0.002(2) 0.002(2) 0.005(3)
C3 0.040(3) 0.074(4) 0.085(4) 0.000(3) 0.004(3) 0.004(3)
C4 0.052(3) 0.076(4) 0.098(5) 0.013(3) 0.015(3) 0.003(4)
C5 0.052(3) 0.061(3) 0.073(4) 0.011(3) 0.002(3) -0.002(3)
C6 0.046(3) 0.051(3) 0.062(3) 0.003(2) -0.004(3) 0.011(3)
C7 0.042(3) 0.070(3) 0.059(3) 0.002(3) 0.005(2) 0.015(3)
C8 0.073(4) 0.081(5) 0.146(7) 0.016(4) 0.047(5) 0.011(5)
C9 0.050(3) 0.127(7) 0.138(7) -0.014(4) 0.013(4) -0.022(6)
C10 0.117(7) 0.246(13) 0.063(4) 0.065(9) 0.000(5) 0.008(7)
C11 0.051(3) 0.061(3) 0.073(4) -0.003(3) -0.007(3) 0.009(3)
C12 0.053(3) 0.066(3) 0.083(4) -0.002(3) -0.010(3) 0.015(3)
C13 0.053(3) 0.057(3) 0.061(3) 0.009(3) -0.010(3) 0.002(3)
C14 0.062(3) 0.077(4) 0.062(3) 0.017(3) -0.012(3) 0.013(3)
C15 0.068(4) 0.099(5) 0.090(5) -0.005(4) -0.019(4) 0.041(5)
C16 0.109(6) 0.078(5) 0.098(5) -0.021(5) -0.049(5) 0.027(4)
C17 0.111(6) 0.062(4) 0.120(7) 0.002(4) -0.029(6) -0.012(4)
C18 0.080(5) 0.081(4) 0.079(5) 0.014(4) -0.014(4) -0.012(4)
C19 0.219(12) 0.107(7) 0.145(9) -0.065(9) -0.072(9) 0.048(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 O4 . 1.479(5) y
S1 C13 . 1.789(6) y
S1 C12 . 1.802(6) y
O1 C6 . 1.342(6) y
O1 C7 . 1.463(6) y
O2 C6 . 1.212(6) y
O3 C11 . 1.196(7) y
N1 C6 . 1.342(7) y
N1 C2 . 1.449(7) y
N1 C5 . 1.462(7) y
C2 C11 . 1.512(8) y
C2 C3 . 1.544(7) y
C3 C4 . 1.489(8) y
C4 C5 . 1.517(8) y
C7 C10 . 1.457(9) y
C7 C9 . 1.477(9) y
C7 C8 . 1.517(8) y
C11 C12 . 1.521(8) y
C13 C18 . 1.364(8) ?
C13 C14 . 1.371(8) ?
C14 C15 . 1.366(10) ?
C15 C16 . 1.387(11) ?
C16 C17 . 1.360(12) ?
C16 C19 . 1.506(11) ?
C17 C18 . 1.386(10) ?