#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011957.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_2011957
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  641
_journal_page_last  643
_publ_section_title
;
Gabapentin and gabapentin monohydrate
;
loop_
_publ_author_name
  'Ibers, James A.'
_chemical_name_common  'gabapentin monohydrate'
_chemical_formula_moiety  'C9 H17 N O2, H2 O1'
_chemical_formula_sum  'C9 H19 N O3'
_chemical_formula_iupac  'C9 H17 N O2, H2 O1'
_chemical_formula_weight  189.25
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  14.567(3)
_cell_length_b  9.2153(18)
_cell_length_c  7.6503(15)
_cell_angle_alpha  90.00
_cell_angle_beta  93.375(3)
_cell_angle_gamma  90.00
_cell_volume  1025.2(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  153(2)
_exptl_crystal_density_diffrn  1.226
_diffrn_ambient_temperature  153(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  .83595(10)  .39302(13) 1.10528(16)  .0257(3) Uani d . 1 . . O
  O2  .89054(10)  .61784(14) 1.08593(16)  .0295(4) Uani d . 1 . . O
  OW  .96959(10)  .84570(16)  .91842(19)  .0283(4) Uani d . 1 . . O
  HWA  .9419(15)  .766(3)  .953(3)  .042(7) Uiso d . 1 . . H
  HWB  .938(2)  .863(3)  .814(4)  .077(10) Uiso d . 1 . . H
  N1  .84714(12)  .39236(18)  .4660(2)  .0203(4) Uani d . 1 . . N
  HN1  .8344(14)  .294(2)  .499(3)  .033(6) Uiso d . 1 . . H
  HN2  .9057(15)  .411(2)  .508(3)  .028(6) Uiso d . 1 . . H
  HN3  .8494(15)  .394(2)  .333(3)  .038(6) Uiso d . 1 . . H
  C1  .76548(13)  .49637(19)  .7233(2)  .0189(4) Uani d . 1 . . C
  C2  .70261(13)  .3682(2)  .7676(2)  .0222(4) Uani d . 1 . . C
  H2A  .7299(12)  .279(2)  .729(2)  .019(5) Uiso d . 1 . . H
  H2B  .6992(13)  .362(2)  .899(3)  .025(5) Uiso d . 1 . . H
  C3  .60350(15)  .3842(2)  .6939(3)  .0319(5) Uani d . 1 . . C
  H3A  .5693(14)  .300(2)  .735(3)  .035(6) Uiso d . 1 . . H
  H3B  .6032(15)  .377(2)  .557(3)  .034(6) Uiso d . 1 . . H
  C4  .56156(15)  .5276(3)  .7484(3)  .0358(5) Uani d . 1 . . C
  H4A  .5583(15)  .529(2)  .883(3)  .039(6) Uiso d . 1 . . H
  H4B  .4967(17)  .539(2)  .705(3)  .038(6) Uiso d . 1 . . H
  C5  .62091(15)  .6548(2)  .6957(3)  .0315(5) Uani d . 1 . . C
  H5A  .6187(13)  .666(2)  .562(3)  .033(6) Uiso d . 1 . . H
  H5B  .5957(13)  .749(2)  .735(3)  .029(5) Uiso d . 1 . . H
  C6  .71894(14)  .6400(2)  .7735(3)  .0237(4) Uani d . 1 . . C
  H6A  .7161(13)  .644(2)  .905(3)  .027(5) Uiso d . 1 . . H
  H6B  .7582(13)  .723(2)  .742(3)  .026(5) Uiso d . 1 . . H
  C7  .78050(13)  .5022(2)  .5256(2)  .0207(4) Uani d . 1 . . C
  H7A  .7209(13)  .4862(19)  .458(3)  .022(5) Uiso d . 1 . . H
  H7B  .8059(12)  .603(2)  .496(2)  .014(4) Uiso d . 1 . . H
  C8  .86156(13)  .4847(2)  .8203(2)  .0193(4) Uani d . 1 . . C
  H8A  .8909(13)  .392(2)  .802(2)  .017(5) Uiso d . 1 . . H
  H8B  .9023(13)  .560(2)  .780(3)  .023(5) Uiso d . 1 . . H
  C9  .86289(13)  .50075(19) 1.0188(2)  .0203(4) Uani d . 1 . . C
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  .0441(9)  .0240(7)  .0091(6)  -.0046(6)  .0023(5)  .0012(5)
  O2  .0503(9)  .0253(8)  .0127(7)  -.0079(6)  -.0009(6)  -.0027(5)
  OW  .0340(8)  .0310(8)  .0191(8)  -.0069(6)  -.0044(6)  .0039(6)
  N1  .0273(9)  .0230(9)  .0104(8)  -.0003(7)  .0006(6)  -.0001(6)
  C1  .0254(9)  .0224(9)  .0089(8)  .0000(7)  .0013(7)  .0009(7)
  C2  .0269(11)  .0255(11)  .0141(9)  -.0007(8)  .0014(8)  .0014(7)
  C3  .0306(11)  .0365(12)  .0284(12)  -.0063(9)  -.0005(9)  .0044(9)
  C4  .0256(12)  .0480(14)  .0339(13)  .0045(10)  .0031(10)  .0057(10)
  C5  .0370(13)  .0340(12)  .0236(11)  .0112(10)  .0034(9)  .0023(9)
  C6  .0307(11)  .0252(11)  .0154(10)  .0015(8)  .0041(8)  -.0010(8)
  C7  .0273(10)  .0246(10)  .0102(9)  .0040(8)  .0010(7)  .0013(7)
  C8  .0266(10)  .0231(10)  .0083(8)  -.0013(8)  .0012(7)  .0001(7)
  C9  .0257(10)  .0234(10)  .0117(9)  .0006(8)  .0014(7)  .0000(7)
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 C9 . 1.268(2) yes
  O2 C9 . 1.251(2) yes
  OW HWA .  .88(3) ?
  OW HWB .  .91(3) ?
  N1 C7 . 1.493(2) yes
  N1 HN1 .  .96(2) ?
  N1 HN2 .  .91(2) ?
  N1 HN3 . 1.02(2) ?
  C1 C7 . 1.542(2) yes
  C1 C2 . 1.544(2) yes
  C1 C6 . 1.546(2) yes
  C1 C8 . 1.549(3) yes
  C2 C3 . 1.526(3) yes
  C2 H2A .  .965(19) ?
  C2 H2B . 1.01(2) ?
  C3 C4 . 1.524(3) yes
  C3 H3A .  .98(2) ?
  C3 H3B . 1.05(2) ?
  C4 C5 . 1.525(3) yes
  C4 H4A . 1.03(2) ?
  C4 H4B .  .99(2) ?
  C5 C6 . 1.521(3) yes
  C5 H5A . 1.03(2) ?
  C5 H5B .  .99(2) ?
  C6 H6A . 1.01(2) ?
  C6 H6B .  .99(2) ?
  C7 H7A .  .99(2) ?
  C7 H7B . 1.033(18) ?
  C8 C9 . 1.525(2) yes
  C8 H8A .  .969(19) ?
  C8 H8B .  .98(2) ?