#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202490.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_2202490
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1309
_journal_page_last  o1311
_publ_section_title
;
N-Carboxy-DL-leucine anhydride
;
loop_
_publ_author_name
  'Kanazawa, Hitoshi'
_chemical_name_common  'N-Carboxy-DL-leucine anhydride'
_chemical_formula_moiety  'C7 H11 N O3'
_chemical_formula_sum  'C7 H11 N O3'
_chemical_formula_iupac  'C7 H11 N O3'
_chemical_formula_weight  157.17
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/a'
_symmetry_space_group_name_Hall  '-P 2yab'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z'
_cell_length_a  9.8780(9)
_cell_length_b  5.640(2)
_cell_length_c  15.448(2)
_cell_angle_alpha  90
_cell_angle_beta  105.844(3)
_cell_angle_gamma  90
_cell_volume  827.9(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  288(2)
_exptl_crystal_density_diffrn  1.261
_diffrn_ambient_temperature  288(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
  O1 0.60790(14) 1.2638(2) 0.49473(9) 0.0683(5) Uani d . 1 . . O
  O2 0.81780(13) 1.2334(2) 0.59985(8) 0.0592(4) Uani d . 1 . . O
  O3 1.00525(14) 1.0851(3) 0.70271(10) 0.0743(5) Uani d . 1 . . O
  N1 0.65918(15) 0.9542(3) 0.59640(9) 0.0552(5) Uani d . 1 . . N
  H1 0.5840 0.8830 0.5740 0.064(6) Uiso d R 1 . . H
  C1 0.68312(19) 1.1532(3) 0.55696(11) 0.0536(5) Uani d . 1 . . C
  C2 0.88426(18) 1.0672(3) 0.66228(11) 0.0560(5) Uani d . 1 . . C
  C3 0.77737(17) 0.8814(3) 0.66966(10) 0.0526(5) Uani d . 1 . . C
  H2 0.8093 0.7266 0.6595 0.054(4) Uiso d R 1 . . H
  C4 0.74324(18) 0.8905(3) 0.76091(11) 0.0566(5) Uani d . 1 . . C
  H3 0.7181 1.0506 0.7703 0.054(4) Uiso d R 1 . . H
  H4 0.6621 0.7925 0.7566 0.065(5) Uiso d R 1 . . H
  C5 0.8605(2) 0.8073(4) 0.84246(12) 0.0655(6) Uani d . 1 . . C
  H5 0.9466 0.8951 0.8442 0.076(6) Uiso d R 1 . . H
  C6 0.8906(3) 0.5446(5) 0.83784(18) 0.0978(9) Uani d . 1 . . C
  H9 0.9635 0.4948 0.8878 0.108(8) Uiso d R 1 . . H
  H10 0.8074 0.4567 0.8347 0.115(10) Uiso d R 1 . . H
  H11 0.9189 0.5114 0.7836 0.137(11) Uiso d R 1 . . H
  C7 0.8178(3) 0.8673(6) 0.92822(14) 0.1005(9) Uani d . 1 . . C
  H6 0.7966 1.0321 0.9311 0.145(13) Uiso d R 1 . . H
  H7 0.8873 0.8236 0.9812 0.136(11) Uiso d R 1 . . H
  H8 0.7318 0.7806 0.9279 0.108(9) 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
  O1 0.0673(9) 0.0715(9) 0.0619(8) 0.0029(6) 0.0104(6) 0.0200(7)
  O2 0.0606(8) 0.0532(8) 0.0617(8) -0.0035(5) 0.0129(6) 0.0099(5)
  O3 0.0574(9) 0.0798(10) 0.0779(10) -0.0092(6) 0.0051(7) 0.0120(7)
  N1 0.0532(8) 0.0575(9) 0.0519(8) -0.0066(6) 0.0089(6) 0.0054(7)
  C1 0.0567(10) 0.0551(10) 0.0485(10) -0.0004(7) 0.0134(8) 0.0029(7)
  C2 0.0596(11) 0.0536(10) 0.0530(10) -0.0009(7) 0.0124(8) 0.0023(8)
  C3 0.0592(10) 0.0457(9) 0.0497(10) 0.0000(7) 0.0097(8) 0.0012(7)
  C4 0.0654(11) 0.0505(10) 0.0534(10) -0.0017(7) 0.0152(8) 0.0028(7)
  C5 0.0705(12) 0.0670(12) 0.0547(11) -0.0089(9) 0.0096(9) 0.0087(8)
  C6 0.111(2) 0.0754(15) 0.0915(19) 0.0146(15) 0.0005(15) 0.0211(13)
  C7 0.128(2) 0.118(2) 0.0532(13) -0.0048(17) 0.0210(14) 0.0073(13)
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
  O1 C1 . 1.215(2) y
  O2 C2 . 1.376(2) y
  O2 C1 . 1.390(2) y
  O3 C2 . 1.192(2) y
  N1 C1 . 1.329(2) y
  N1 C3 . 1.446(2) y
  N1 H1 . 0.83 ?
  C2 C3 . 1.514(2) y
  C3 C4 . 1.537(2) y
  C3 H2 . 0.96 ?
  C4 C5 . 1.534(2) y
  C4 H3 . 0.96 ?
  C4 H4 . 0.96 ?
  C5 C6 . 1.517(4) y
  C5 C7 . 1.534(3) y
  C5 H5 . 0.98 ?
  C6 H9 . 0.94 ?
  C6 H10 . 0.95 ?
  C6 H11 . 0.97 ?
  C7 H6 . 0.96 ?
  C7 H7 . 0.95 ?
  C7 H8 . 0.98 ?