#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202276.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_2202276
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1486
_journal_page_last  o1487
_publ_section_title
;
  4(R)-Amino-(N-benzoyl)-5(R)-methyl-tetrahydro-2-furanone:
  an L-\b-threonine analogue.
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_[local]_cod_cif_authors_sg_H-M  'P 21'
loop_
_publ_author_name
  'Mitsunobu Doi'
  'Akiko Asano'
_chemical_name_common  bthr
_chemical_formula_sum  'C12 H13 N O3'
_chemical_formula_weight  219.23
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  8.5210(10)
_cell_length_b  5.1143(6)
_cell_length_c  12.401(2)
_cell_angle_alpha  90.00
_cell_angle_beta  99.098(2)
_cell_angle_gamma  90.00
_cell_volume  533.60(10)
_cell_formula_units_Z  2
_cell_measurement_temperature  120.0(2)
_exptl_crystal_density_diffrn  1.364
_diffrn_ambient_temperature  120.0(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
  C11 0.2577(2) 0.0418(5) 0.47163(17) 0.0178(4) Uani d . 1 . . C
  C12 0.3287(3) 0.2528(6) 0.53074(18) 0.0243(5) Uani d . 1 . . C
  H1 0.3930 0.3708 0.4978 0.029 Uiso calc R 1 . . H
  C13 0.3057(3) 0.2915(6) 0.63838(19) 0.0307(6) Uani d . 1 . . C
  H2 0.3558 0.4341 0.6793 0.037 Uiso calc R 1 . . H
  C14 0.2099(3) 0.1224(6) 0.68542(18) 0.0321(6) Uani d . 1 . . C
  H3 0.1941 0.1490 0.7588 0.039 Uiso calc R 1 . . H
  C15 0.1367(4) -0.0862(6) 0.6262(2) 0.0371(7) Uani d . 1 . . C
  H4 0.0699 -0.2008 0.6587 0.045 Uiso calc R 1 . . H
  C16 0.1609(3) -0.1277(5) 0.5190(2) 0.0294(5) Uani d . 1 . . C
  H5 0.1115 -0.2714 0.4785 0.035 Uiso calc R 1 . . H
  C17 0.2804(2) -0.0139(4) 0.35645(16) 0.0164(4) Uani d . 1 . . C
  O17 0.2676(2) -0.2382(3) 0.31889(13) 0.0225(4) Uani d . 1 . . O
  N1 0.3150(2) 0.1897(4) 0.29617(14) 0.0167(4) Uani d . 1 . . N
  H6 0.3212 0.3484 0.3239 0.020 Uiso calc R 1 . . H
  C1A 0.3422(2) 0.1467(4) 0.18473(15) 0.0154(4) Uani d . 1 . . C
  H7 0.4202 0.0006 0.1846 0.018 Uiso calc R 1 . . H
  C2B 0.1896(3) 0.0788(5) 0.10329(16) 0.0199(5) Uani d . 1 . . C
  H8 0.1774 -0.1155 0.0984 0.024 Uiso calc R 1 . . H
  O3G 0.22233(18) 0.1791(4) -0.00082(11) 0.0237(4) Uani d . 1 . . O
  C3G 0.0385(3) 0.1974(6) 0.12968(19) 0.0277(5) Uani d . 1 . . C
  H9 0.0560 0.3830 0.1472 0.042 Uiso calc R 1 . . H
  H10 0.0070 0.1066 0.1925 0.042 Uiso calc R 1 . . H
  H11 -0.0458 0.1797 0.0665 0.042 Uiso calc R 1 . . H
  C4B 0.4059(3) 0.3862(5) 0.13356(16) 0.0189(4) Uani d . 1 . . C
  H12 0.3660 0.5491 0.1628 0.023 Uiso calc R 1 . . H
  H13 0.5235 0.3886 0.1467 0.023 Uiso calc R 1 . . H
  C5 0.3422(3) 0.3549(5) 0.01343(18) 0.0211(5) Uani d . 1 . . C
  O5 0.3829(2) 0.4643(4) -0.06277(13) 0.0318(4) Uani d . 1 . . O
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
  C11 0.0199(9) 0.0187(10) 0.0153(9) 0.0042(8) 0.0047(7) 0.0007(8)
  C12 0.0243(10) 0.0306(12) 0.0183(9) -0.0030(10) 0.0041(8) -0.0040(10)
  C13 0.0308(11) 0.0418(16) 0.0185(10) 0.0030(11) 0.0003(9) -0.0084(11)
  C14 0.0366(13) 0.0460(17) 0.0146(10) 0.0104(12) 0.0068(9) 0.0005(11)
  C15 0.0511(16) 0.0389(16) 0.0264(12) -0.0038(13) 0.0216(11) 0.0046(12)
  C16 0.0397(13) 0.0259(12) 0.0250(11) -0.0045(12) 0.0129(10) -0.0002(11)
  C17 0.0180(9) 0.0156(10) 0.0165(9) 0.0005(8) 0.0053(7) -0.0009(8)
  O17 0.0337(8) 0.0147(7) 0.0211(8) -0.0003(7) 0.0103(6) -0.0019(7)
  N1 0.0260(8) 0.0117(8) 0.0136(8) 0.0002(7) 0.0065(6) -0.0018(6)
  C1A 0.0225(10) 0.0119(9) 0.0130(8) -0.0010(8) 0.0070(7) -0.0023(8)
  C2B 0.0265(11) 0.0190(10) 0.0148(9) -0.0063(9) 0.0056(8) -0.0001(8)
  O3G 0.0297(8) 0.0285(9) 0.0139(7) -0.0050(8) 0.0064(6) 0.0013(7)
  C3G 0.0218(10) 0.0373(14) 0.0247(10) -0.0011(11) 0.0056(8) 0.0046(11)
  C4B 0.0268(10) 0.0140(9) 0.0174(9) -0.0018(8) 0.0083(8) -0.0013(8)
  C5 0.0257(10) 0.0216(10) 0.0180(9) 0.0018(9) 0.0097(8) 0.0016(8)
  O5 0.0414(10) 0.0354(11) 0.0213(8) -0.0047(8) 0.0136(7) 0.0064(8)
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
  C11 C12 . 1.388(3) ?
  C11 C16 . 1.389(3) ?
  C11 C17 . 1.499(3) ?
  C12 C13 . 1.394(3) ?
  C12 H1 . 0.9500 ?
  C13 C14 . 1.380(4) ?
  C13 H2 . 0.9500 ?
  C14 C15 . 1.386(4) ?
  C14 H3 . 0.9500 ?
  C15 C16 . 1.393(3) ?
  C15 H4 . 0.9500 ?
  C16 H5 . 0.9500 ?
  C17 O17 . 1.236(3) ?
  C17 N1 . 1.342(3) ?
  N1 C1A . 1.454(2) ?
  N1 H6 . 0.8800 ?
  C1A C4B . 1.519(3) ?
  C1A C2B . 1.554(3) ?
  C1A H7 . 1.0000 ?
  C2B O3G . 1.457(2) ?
  C2B C3G . 1.505(3) ?
  C2B H8 . 1.0000 ?
  O3G C5 . 1.351(3) ?
  C3G H9 . 0.9800 ?
  C3G H10 . 0.9800 ?
  C3G H11 . 0.9800 ?
  C4B C5 . 1.511(3) ?
  C4B H12 . 0.9900 ?
  C4B H13 . 0.9900 ?
  C5 O5 . 1.196(3) ?
_cod_database_code 2202276