#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2007435.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_2007435
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  972
_journal_page_last  974
_publ_section_title
;
DL-3-Aminoisobutyric Acid Monohydrate
;
loop_
_publ_author_name
  'Dobson, Allison J.'
  'Gerkin, Roger E.'
_chemical_name_common  'DL-3-aminoisobutyric acid monohydrate'
_chemical_formula_moiety  'C4 H9 N O2 .H2 O'
_chemical_formula_sum  'C4 H11 N O3'
_chemical_formula_weight  121.14
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,  -z'
  '  -x,1/2+y,1/2-z'
  '1/2-x,  -y,1/2+z'
  '  -x,  -y,  -z'
  '1/2-x,1/2+y,  +z'
  '  +x,1/2-y,1/2+z'
  '1/2+x,  +y,1/2-z'
_cell_length_a  17.964(2)
_cell_length_b  8.7160(10)
_cell_length_c  8.1720(10)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  1279.5(3)
_cell_formula_units_Z  8
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  1.258
_exptl_crystal_density_meas  none
_diffrn_ambient_temperature  296
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_calc_attached_atom
  O1  .59823(7)  .54440(10)
  .62630(10)
  .0618(4) Uij ? ?
  O2  .55331(6)  .32090(10)
  .54610(10)
  .0546(4) Uij ? ?
  O3  .59149(8)  .4723(2)  .9522(2)  .0646(4) Uij ? ?
  N1  .56101(8)  .6620(2)  .2218(2)  .0385(4) Uij ? ?
  C1  .59073(8)  .4400(2)  .5233(2)  .0362(4) Uij ? ?
  C2  .63246(9)  .4547(2)  .3623(2)  .0381(4) Uij ? ?
  C3  .63337(10)  .6177(2)  .2956(2)  .0402(5) Uij ? ?
  C4  .71230(10)
  .3991(3)  .3877(4)  .0818(9) Uij ? ?
  H1N  .5520(10)  .598(2)  .129(2)  .086(6) Uiso ? ?
  H1O  .5816(9)  .377(2)  .971(2)  .073(7) Uiso ? ?
  H2N  .5674(9)  .774(2)  .177(2)  .091(6) Uiso ? ?
  H2  .6093(8)  .389(2)  .281(2)  .043(4) Uiso ? ?
  H2O  .5960(10)
  .496(2)  .845(2)  .096(7) Uiso ? ?
  H3A  .6703(7)  .631(2)  .205(2)  .045(4) Uiso ? ?
  H3N  .5202(9)  .657(2)  .300(2)  .072(6) Uiso ? ?
  H3B  .6437(7)  .6950(10)
  .387(2)  .051(5) Uiso ? ?
  H4A  .7128(10)  .296(2)  .433(2)  .089(7) Uiso ? ?
  H4B  .7430(10)
  .396(2)  .277(3)  .136(9) Uiso ? ?
  H4C  .7390(10)
  .472(3)  .464(3)  .160(10)
  Uiso ? ?
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  .1180(10)
  .0349(6)  .0329(6)  .0028(7)  .0087(7)  -.0060(5)
  O2  .0710(8)  .0405(7)  .0525(7)  -.0099(6)  .0235(6)  -.0013(6)
  O3  .1140(10)
  .0459(8)  .0337(7)  -.0052(8)  .0067(8)  -.0026(6)
  N1  .0485(9)  .0354(8)  .0317(8)  -.0002(7)  .0034(7)  .0023(7)
  C1  .0475(9)  .0309(8)  .0303(8)  .0093(8)  .0039(8)  .0032(7)
  C2  .0464(10)  .0367(9)  .0313(8)  .0018(8)  .0028(8)  .0013(8)
  C3  .0440(10)
  .0406(9)  .0357(9)  -.0081(8)  .0051(9)  .0039(8)
  C4  .0580(10)
  .096(2)  .092(2)  .0300(10)
  .0200(10)
  .039(2)
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 ? ? 1.247(2) yes
  O2 C1 ? ? 1.251(2) yes
  O3 H1O ? ?  .86(2) no
  O3 H2O ? ?  .90(2) no
  N1 C3 ? ? 1.484(2) yes
  N1 H1N ? ?  .96(2) no
  N1 H2N ? ? 1.05(2) no
  N1 H3N ? ?  .97(2) no
  C1 C2 ? ? 1.520(2) yes
  C2 C3 ? ? 1.522(2) yes
  C2 C4 ? ? 1.528(3) yes
  C2 H2 ? ?  .980(10)
  no
  C3 H3A ? ? 1.000(10)
  no
  C3 H3B ? ? 1.020(10)
  no
  C4 H4A ? ?  .97(2) no
  C4 H4B ? ? 1.06(2) no
  C4 H4C ? ? 1.01(2) no