#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012001.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_2012001
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  614
_journal_page_last  615
_publ_section_title
;
DL-Alanine
;
loop_
_publ_author_name
  'Subha Nandhini, M.'
  'Krishnakumar, R.V.'
  'Natarajan, S.'
_chemical_name_common  'DL-alanine'
_chemical_formula_moiety  'C3 H7 N O2'
_chemical_formula_sum  'C3 H7 N O2'
_chemical_formula_weight  89.10
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n a 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  '-x+1/2, y+1/2, z+1/2'
  'x+1/2, -y+1/2, z'
_cell_length_a  12.0263(17)
_cell_length_b  6.0321(9)
_cell_length_c  5.829(2)
_cell_angle_alpha  90.00(12)
_cell_angle_beta  90.00(3)
_cell_angle_gamma  90.00(3)
_cell_volume  422.88(19)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.399
_exptl_crystal_density_meas  1.39
_diffrn_ambient_temperature  293(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  .58960(11)  .4862(2)  .6045(3)  .0356(4) Uani d . 1 . . O
  O2  .68614(12)  .2009(2)  .7409(3)  .0328(4) Uani d . 1 . . O
  C2  .66363(15)  .2231(3)  .3380(3)  .0224(4) Uani d . 1 . . C
  H2  .7419  .1804  .3237  .027 Uiso calc R 1 . . H
  C1  .64429(13)  .3133(3)  .5818(3)  .0222(4) Uani d . 1 . . C
  C3  .59233(16)  .0216(3)  .2916(4)  .0347(5) Uani d . 1 . . C
  H3A  .6060  -.0308  .1387  .052 Uiso calc R 1 . . H
  H3B  .5153  .0605  .3069  .052 Uiso calc R 1 . . H
  H3C  .6104  -.0930  .3997  .052 Uiso calc R 1 . . H
  N1  .63948(12)  .3976(2)  .1659(3)  .0258(4) Uani d . 1 . . N
  H1A  .6815  .5160  .1942  .039 Uiso calc R 1 . . H
  H1B  .5680  .4351  .1741  .039 Uiso calc R 1 . . H
  H1C  .6544  .3463  .0261  .039 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
  O1  .0407(7)  .0418(7)  .0242(9)  .0146(5)  .0024(7)  -.0047(6)
  O2  .0415(7)  .0416(8)  .0152(7)  .0080(6)  -.0017(6)  .0006(6)
  C2  .0256(7)  .0287(9)  .0130(9)  .0029(7)  .0010(7)  -.0009(8)
  C1  .0210(8)  .0319(8)  .0136(9)  -.0013(6)  .0004(6)  -.0026(8)
  C3  .0457(11)  .0340(9)  .0245(13)  -.0057(8)  -.0022(9)  -.0036(9)
  N1  .0300(7)  .0326(8)  .0148(8)  .0002(6)  .0003(6)  .0002(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
  O1 C1 . 1.240(2) ?
  O2 C1 . 1.254(3) ?
  C2 N1 . 1.483(3) ?
  C2 C3 . 1.512(3) ?
  C2 C1 . 1.540(3) ?
  C2 H2 .  .9800 ?
  C3 H3A .  .9600 ?
  C3 H3B .  .9600 ?
  C3 H3C .  .9600 ?
  N1 H1A .  .8900 ?
  N1 H1B .  .8900 ?
  N1 H1C .  .8900 ?