#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006632.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_2006632
_journal_name_full  'Acta Crystallographica'
_journal_year  1997
_journal_volume  C53
_journal_page_first  1690
_journal_page_last  1692
_publ_section_title
;
L-1-Methylproline Monohydrate
;
loop_
_publ_author_name
  "Toscano, Rub\'en A."
  "Enr\'iquez, Ra\'ul G."
  'Reynolds, William F.'
  'Magos, Gil A.'
  'Gnecco, Dino'
_chemical_name_common  'Hygric acid'
_chemical_formula_moiety  'C6 H11 N O2, H2 O'
_chemical_formula_sum  'C6 H13 N O3'
_chemical_formula_weight  147.17
_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'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
_cell_length_a  5.9950(10)
_cell_length_b  8.7260(10)
_cell_length_c  14.535(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  760.4(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.286
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .048
_refine_ls_wR_factor_obs  .108
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_disorder_group
_atom_site_type_symbol
  O1  .1203(6)  .3118(3)  .0423(2)  .0512(9) Uani d . 1 . O
  O2  .0168(6)  .3237(3)  .1897(2)  .0568(9) Uani d . 1 . O
  O3  .5662(9)  -.1571(4)  -.1477(2)  .0744(14) Uani d . 1 . O
  H3C  .545(12)  -.201(7)  -.199(4)  .097 Uiso d . 1 . H
  H3D  .546(13)  -.072(8)  -.154(4)  .097 Uiso d . 1 . H
  N1  .2957(5)  .0312(3)  .0540(2)  .0326(7) Uani d . 1 . N
  H1  .360(8)  .103(5)  .020(3)  .042 Uiso d . 1 . H
  C2  .2156(7)  .1055(4)  .1409(2)  .0349(9) Uani d . 1 . C
  H2  .1062  .0382  .1705  .045 Uiso calc R 1 . H
  C3  .4238(9)  .1144(7)  .2014(3)  .075(2) Uani d . 1 . C
  H3A  .4799  .2186  .2037  .098 Uiso calc R 1 . H
  H3B  .3899  .0813  .2636  .098 Uiso calc R 1 . H
  C4  .5935(9)  .0095(6)  .1581(3)  .0563(12) Uani d . 1 . C
  H4A  .7148  .0685  .1317  .073 Uiso calc R 1 . H
  H4B  .6545  -.0599  .2038  .073 Uiso calc R 1 . H
  C5  .4738(7)  -.0785(4)  .0845(3)  .0429(10) Uani d . 1 . C
  H5A  .4093  -.1720  .1089  .056 Uiso calc R 1 . H
  H5B  .5733  -.1040  .0342  .056 Uiso calc R 1 . H
  C6  .1173(8)  -.0378(5)  -.0026(3)  .0483(11) Uani d . 1 . C
  H6A  .1814  -.0828  -.0567  .063 Uiso calc R 1 . H
  H6B  .0125  .0401  -.0202  .063 Uiso calc R 1 . H
  H6C  .0419  -.1155  .0324  .063 Uiso calc R 1 . H
  C7  .1067(7)  .2608(4)  .1219(3)  .0365(9) 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  .057(2)  .0447(15)  .052(2)  .012(2)  -.002(2)  .0164(14)
  O2  .074(2)  .0400(13)  .056(2)  .012(2)  .007(2)  -.0055(14)
  O3  .125(4)  .053(2)  .0445(15)  .020(2)  -.010(2)  .0064(15)
  N1  .036(2)  .0264(14)  .035(2)  -.0035(14)  .0013(14)  .0028(13)
  C2  .039(2)  .034(2)  .032(2)  .006(2)  .003(2)  .002(2)
  C3  .070(4)  .099(4)  .057(3)  .044(3)  -.029(3)  -.031(3)
  C4  .050(3)  .058(3)  .060(3)  .013(2)  -.012(2)  .001(2)
  C5  .043(2)  .035(2)  .051(2)  .009(2)  .004(2)  .007(2)
  C6  .050(2)  .049(2)  .046(2)  -.011(2)  -.004(2)  -.010(2)
  C7  .031(2)  .031(2)  .047(2)  .000(2)  -.007(2)  .001(2)
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 C7 . 1.241(5) yes
  O2 C7 . 1.251(5) yes
  O3 H3C .  .85(6) yes
  O3 H3D .  .76(6) yes
  N1 C6 . 1.478(5) yes
  N1 C2 . 1.499(4) yes
  N1 C5 . 1.501(5) yes
  N1 H1 .  .88(4) yes
  C2 C3 . 1.529(6) yes
  C2 C7 . 1.529(5) yes
  C2 H2 .  .98 no
  C3 C4 . 1.506(6) yes
  C3 H3A .  .97 no
  C3 H3B .  .97 no
  C4 C5 . 1.500(6) yes
  C4 H4A .  .97 no
  C4 H4B .  .97 no
  C5 H5A .  .97 no
  C5 H5B .  .97 no
  C6 H6A .  .96 no
  C6 H6B .  .96 no
  C6 H6C .  .96 no