#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100006.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_2100006
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  96
_journal_page_last  102
loop_
_publ_author_name
  'Asilo\'e J. Mora'
  'Edward E. \'Avila'
  'Gerzon E. Delgado'
  'Andrew N. Fitch'
  'Michella Brunelli'
_chemical_name_common  '4-piperinic acid'
_chemical_formula_moiety  'C6 H11 N O2'
_chemical_formula_sum  'C6 H11 N O2'
_chemical_formula_weight  129.16
loop_
_symmetry_cell_setting
  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  1/2-x,-y,1/2+z
  1/2+x,1/2-y,-z
  -x,1/2+y,1/2-z
_cell_length_a  11.7537(5)
_cell_length_b  10.1013(5)
_cell_length_c  5.5787(2)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  662.35(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  543
_exptl_crystal_density_diffrn  1.295
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_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
  O1 0.4272(13) 0.2159(18) 0.402(3) 0.086(6) Uiso . . 1.000 O
  O2 0.3101(13) 0.274(2) 0.661(3) 0.086(6) Uiso . . 1.000 O
  N1 0.0249(12) 0.237(3) 0.051(3) 0.061(4) Uiso . . 1.000 N
  C1 0.3340(14) 0.2529(19) 0.453(3) 0.086(6) Uiso . . 1.000 C
  C2 0.2416(15) 0.258(3) 0.256(3) 0.061(4) Uiso . . 1.000 C
  C3 0.185(2) 0.120(2) 0.255(6) 0.061(4) Uiso . . 1.000 C
  C4 0.095(2) 0.115(2) 0.052(5) 0.061(4) Uiso . . 1.000 C
  C5 0.079(2) 0.370(2) 0.058(5) 0.061(4) Uiso . . 1.000 C
  C6 0.170(2) 0.383(2) 0.267(5) 0.061(4) Uiso . . 1.000 C
  H1 0.287(4) 0.266(6) 0.087(5) 0.29(5) Uiso . . 1.000 H
  H2 0.150(5) 0.100(6) 0.412(7) 0.29(5) Uiso . . 1.000 H
  H3 0.243(4) 0.050(4) 0.224(14) 0.29(5) Uiso . . 1.000 H
  H4 0.045(4) 0.037(4) 0.075(13) 0.29(5) Uiso . . 1.000 H
  H5 0.134(5) 0.104(6) -0.103(6) 0.29(5) Uiso . . 1.000 H
  H6 0.118(6) 0.387(6) -0.097(6) 0.29(5) Uiso . . 1.000 H
  H7 0.019(4) 0.438(5) 0.080(14) 0.29(5) Uiso . . 1.000 H
  H8 0.132(5) 0.393(6) 0.424(6) 0.29(5) Uiso . . 1.000 H
  H9 0.218(4) 0.462(4) 0.238(13) 0.29(5) Uiso . . 1.000 H
  H10 -0.021(4) 0.231(5) 0.197(7) 0.29(5) Uiso . . 1.000 H
  H11 -0.018(5) 0.232(5) -0.099(7) 0.29(5) Uiso . . 1.000 H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 C1 . . 1.19(2) yes
  O2 C1 . . 1.21(2) yes
  N1 C4 . . 1.48(3) yes
  N1 C5 . . 1.49(3) yes
  N1 H11 . . 0.98(5) no
  N1 H10 . . 0.98(4) no
  C1 C2 . . 1.55(2) yes
  C2 C3 . . 1.55(4) yes
  C2 C6 . . 1.52(3) yes
  C3 C4 . . 1.55(4) yes
  C5 C6 . . 1.59(4) yes
  C2 H1 . . 1.09(4) no
  C3 H2 . . 0.99(5) no
  C3 H3 . . 1.00(5) no
  C4 H4 . . 0.99(5) no
  C4 H5 . . 0.99(5) no
  C5 H6 . . 0.99(5) no
  C5 H7 . . 0.99(5) no
  C6 H8 . . 0.99(5) no
  C6 H9 . . 0.99(5) no
_cod_database_code 2100006