#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202411.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_2202411
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1987
_journal_page_last  o1989
_publ_section_title
;
1-tert-Butyl 2-methyl 4-(R)-hydroxypyrrolidine-1,2-(2S)-dicarboxylate
;
loop_
_publ_author_name
  'Clegg, William'
  "Deboves, Herv\'e J. C."
  'Elsegood, Mark R. J.'
_chemical_formula_moiety  'C11 H19 N O5'
_chemical_formula_sum  'C11 H19 N O5'
_chemical_formula_iupac  'C11 H19 N O5'
_chemical_formula_weight  245.27
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
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'
_cell_length_a  9.1813(10)
_cell_length_b  10.7862(12)
_cell_length_c  12.7242(14)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  1260.1(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  160(2)
_exptl_crystal_density_diffrn  1.293
_diffrn_ambient_temperature  160(2)
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
  N1 0.70934(13) 0.42434(13) 0.55057(10) 0.0226(3) Uani d . 1 . . N
  C2 0.85332(17) 0.41999(15) 0.50152(12) 0.0217(3) Uani d . 1 . . C
  H2 0.9060 0.4994 0.5154 0.026 Uiso calc R 1 . . H
  C3 0.92829(17) 0.31374(15) 0.56131(13) 0.0260(4) Uani d . 1 . . C
  H3A 0.9083 0.2328 0.5276 0.031 Uiso calc R 1 . . H
  H3B 1.0349 0.3266 0.5648 0.031 Uiso calc R 1 . . H
  C4 0.85984(18) 0.32068(16) 0.67008(12) 0.0266(4) Uani d . 1 . . C
  H4 0.8718 0.2411 0.7095 0.032 Uiso calc R 1 . . H
  C5 0.69962(17) 0.34752(16) 0.64609(13) 0.0241(3) Uani d . 1 . . C
  H5A 0.6448 0.2701 0.6327 0.029 Uiso calc R 1 . . H
  H5B 0.6527 0.3934 0.7044 0.029 Uiso calc R 1 . . H
  C6 0.60692(17) 0.50151(15) 0.51369(12) 0.0210(3) Uani d . 1 . . C
  O1 0.62695(12) 0.56988(11) 0.43801(9) 0.0263(3) Uani d . 1 . . O
  O2 0.48411(11) 0.49252(10) 0.57003(9) 0.0235(3) Uani d . 1 . . O
  C7 0.35807(17) 0.57536(16) 0.54995(13) 0.0264(3) Uani d . 1 . . C
  C8 0.2575(2) 0.5435(2) 0.64053(15) 0.0386(5) Uani d . 1 . . C
  H8A 0.2330 0.4551 0.6378 0.058 Uiso calc R 1 . . H
  H8B 0.1681 0.5928 0.6351 0.058 Uiso calc R 1 . . H
  H8C 0.3063 0.5620 0.7072 0.058 Uiso calc R 1 . . H
  C9 0.28893(19) 0.54084(18) 0.44555(14) 0.0336(4) Uani d . 1 . . C
  H9A 0.3593 0.5542 0.3888 0.050 Uiso calc R 1 . . H
  H9B 0.2028 0.5926 0.4336 0.050 Uiso calc R 1 . . H
  H9C 0.2601 0.4534 0.4469 0.050 Uiso calc R 1 . . H
  C10 0.4041(2) 0.71036(17) 0.55570(19) 0.0475(6) Uani d . 1 . . C
  H10A 0.4578 0.7248 0.6211 0.071 Uiso calc R 1 . . H
  H10B 0.3175 0.7634 0.5541 0.071 Uiso calc R 1 . . H
  H10C 0.4667 0.7300 0.4956 0.071 Uiso calc R 1 . . H
  C11 0.85210(18) 0.39420(16) 0.38437(13) 0.0244(3) Uani d . 1 . . C
  O3 0.94519(14) 0.43041(14) 0.32595(10) 0.0387(3) Uani d . 1 . . O
  O4 0.74198(13) 0.32101(11) 0.35597(9) 0.0302(3) Uani d . 1 . . O
  C12 0.7372(2) 0.2874(2) 0.24574(14) 0.0399(5) Uani d . 1 . . C
  H12A 0.7288 0.3625 0.2029 0.060 Uiso calc R 1 . . H
  H12B 0.6528 0.2338 0.2329 0.060 Uiso calc R 1 . . H
  H12C 0.8266 0.2430 0.2269 0.060 Uiso calc R 1 . . H
  O5 0.92777(14) 0.42095(14) 0.72302(9) 0.0363(3) Uani d . 1 . . O
  H5 0.9024 0.4208 0.7865 0.055 Uiso calc 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
  N1 0.0206(6) 0.0283(7) 0.0189(6) 0.0039(6) 0.0035(5) 0.0025(6)
  C2 0.0180(7) 0.0253(8) 0.0218(7) 0.0008(7) 0.0018(6) -0.0009(7)
  C3 0.0225(7) 0.0297(9) 0.0258(8) 0.0043(7) -0.0012(7) 0.0012(7)
  C4 0.0257(8) 0.0311(9) 0.0230(8) 0.0018(7) -0.0009(7) 0.0050(7)
  C5 0.0231(7) 0.0270(8) 0.0223(8) 0.0009(7) 0.0002(6) 0.0051(7)
  C6 0.0210(7) 0.0228(7) 0.0191(7) -0.0017(6) -0.0013(6) -0.0038(6)
  O1 0.0259(6) 0.0290(6) 0.0240(5) -0.0006(5) -0.0005(5) 0.0058(5)
  O2 0.0186(5) 0.0284(6) 0.0235(6) 0.0041(5) 0.0010(5) 0.0028(5)
  C7 0.0185(7) 0.0279(8) 0.0329(9) 0.0044(7) -0.0020(7) 0.0003(8)
  C8 0.0262(8) 0.0549(12) 0.0345(9) 0.0085(9) 0.0029(8) -0.0035(9)
  C9 0.0276(8) 0.0414(10) 0.0317(9) 0.0025(8) -0.0059(7) 0.0048(8)
  C10 0.0331(10) 0.0274(10) 0.0821(16) 0.0038(8) -0.0010(11) -0.0077(11)
  C11 0.0212(8) 0.0264(8) 0.0256(8) 0.0021(7) 0.0022(6) 0.0030(6)
  O3 0.0313(6) 0.0574(9) 0.0272(6) -0.0105(7) 0.0078(5) 0.0027(7)
  O4 0.0330(6) 0.0348(7) 0.0229(6) -0.0073(6) 0.0045(5) -0.0048(5)
  C12 0.0504(11) 0.0454(11) 0.0238(9) -0.0121(10) 0.0041(8) -0.0096(8)
  O5 0.0312(7) 0.0560(9) 0.0218(6) -0.0069(7) -0.0012(5) -0.0039(6)
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
  N1 C2 . 1.463(2) yes
  N1 C5 . 1.4738(19) yes
  N1 C6 . 1.341(2) yes
  C2 H2 . 1.000 ?
  C2 C3 . 1.538(2) ?
  C2 C11 . 1.516(2) ?
  C3 H3A . 0.990 ?
  C3 H3B . 0.990 ?
  C3 C4 . 1.522(2) ?
  C4 H4 . 1.000 ?
  C4 C5 . 1.530(2) ?
  C4 O5 . 1.419(2) ?
  C5 H5A . 0.990 ?
  C5 H5B . 0.990 ?
  C6 O1 . 1.2267(19) yes
  C6 O2 . 1.3397(19) yes
  O2 C7 . 1.4842(19) ?
  C7 C8 . 1.516(2) ?
  C7 C9 . 1.519(2) ?
  C7 C10 . 1.518(3) ?
  C8 H8A . 0.980 ?
  C8 H8B . 0.980 ?
  C8 H8C . 0.980 ?
  C9 H9A . 0.980 ?
  C9 H9B . 0.980 ?
  C9 H9C . 0.980 ?
  C10 H10A . 0.980 ?
  C10 H10B . 0.980 ?
  C10 H10C . 0.980 ?
  C11 O3 . 1.198(2) yes
  C11 O4 . 1.333(2) yes
  O4 C12 . 1.450(2) ?
  C12 H12A . 0.980 ?
  C12 H12B . 0.980 ?
  C12 H12C . 0.980 ?
  O5 H5 . 0.840 ?
_cod_database_code 2202411