#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010435.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_2010435
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_journal_page_first  287
_journal_page_last  289
_publ_section_title
;
trans-3-Hydroxy-N-methyl-L-proline Hydrochloride
;
loop_
_publ_author_name
  ' Jones, Graham P.'
  'Paleg,  Leslie G.'
  'Waisel, Yoav'
  'Solomon, Aaron'
  'Beer, Sven '
  'Tiekink,  Edward R.T. '
_chemical_formula_moiety  'C6 H12 N O3 1+, Cl 1-'
_chemical_formula_sum  'C6 H12 Cl N O3'
_chemical_formula_weight  181.6
_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  10.3118(7)
_cell_length_b  11.5912(6)
_cell_length_c  7.1818(6)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  858.41(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.405
_diffrn_ambient_temperature  20.0
_refine_ls_R_factor_obs  0.050
_refine_ls_wR_factor_obs  0.059
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_calc_attached_atom
  Cl(1) 0.56620(10)
  0.57250(10)
  0.2833(2) 0.0482(4) Uij ? ?
  O(1) -0.0438(5) 0.3447(4) 0.3767(7) 0.062(2) Uij ? ?
  O(2) 0.2135(5) 0.5255(3) 0.2170(10)
  0.084(2) Uij ? ?
  O(3) 0.3623(4) 0.3877(4) 0.2008(8) 0.0580(10)
  Uij ? ?
  N(1) 0.1939(5) 0.2206(4) 0.1086(6) 0.0330(10)
  Uij ? ?
  C(2) 0.1452(6) 0.3329(4) 0.1840(8) 0.0320(10)
  Uij ? ?
  C(3) 0.0864(6) 0.3039(5) 0.3769(9) 0.042(2) Uij ? ?
  C(4) 0.0925(9) 0.1708(6) 0.3870(10)
  0.060(2) Uij ? ?
  C(5) 0.1032(7) 0.1323(5) 0.1900(10)
  0.050(2) Uij ? ?
  C(6) 0.2436(6) 0.4265(5) 0.2015(9) 0.048(2) Uij ? ?
  C(7) 0.2026(9) 0.2165(7) -0.0999(10) 0.051(2) Uij ? ?
  H(1) 0.288(6) 0.204(5) 0.150(8) 0.05(2) Uij ? ?
  H(2) 0.075(6) 0.358(5) 0.109(8) 0.04(2) Uij ? ?
  H(3) 0.132(6) 0.343(5) 0.487(8) 0.05(2) Uij ? ?
  H(O3) 0.396(8) 0.482(8) 0.270(10)
  0.17(4) Uij ? ?
  H(4b) -0.011(8) 0.155(8) 0.440(10)
  0.10(3) Uij ? ?
  H(4a) 0.155(8) 0.161(8) 0.470(10)
  0.08(3) Uij ? ?
  H(5b) 0.148(6) 0.056(5) 0.159(9) 0.04(2) Uij ? ?
  H(5a) 0.037(8) 0.143(7) 0.130(10)
  0.06(3) Uij ? ?
  H(7c) 0.128(8) 0.236(7) -0.180(10)
  0.11(3) Uij ? ?
  H(7a) 0.253(9) 0.265(8) -0.110(10)
  0.08(3) Uij ? ?
  H(7b) 0.228(7) 0.144(6) -0.150(10)
  0.07(2) Uij ? ?
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
  Cl(1) 0.0465(8) 0.0520(8) 0.0462(8) -0.0137(7) -0.0085(8) 0.0036(8)
  O(1) 0.053(3) 0.080(3) 0.053(3) 0.011(3) 0.005(3) -0.007(3)
  O(2) 0.085(4) 0.032(2) 0.135(5) -0.002(2) 0.004(4) -0.017(3)
  O(3) 0.056(3) 0.048(2) 0.071(3) -0.010(2) -0.008(3) -0.002(3)
  N(1) 0.037(3) 0.031(2) 0.030(2) 0.000(2) -0.002(2) -0.001(2)
  C(2) 0.034(3) 0.030(3) 0.030(3) -0.001(2) -0.001(3) -0.001(3)
  C(3) 0.045(3) 0.050(3) 0.030(3) 0.004(3) -0.003(3) -0.006(3)
  C(4) 0.075(5) 0.053(4) 0.051(5) 0.004(4) 0.015(4) 0.016(4)
  C(5) 0.055(4) 0.028(3) 0.068(5) -0.007(3) 0.002(4) 0.006(3)
  C(6) 0.053(4) 0.043(3) 0.048(3) -0.004(3) 0.000(3) -0.003(4)
  C(7) 0.074(5) 0.047(4) 0.032(3) 0.005(4) 0.002(4) -0.006(3)
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
  O(1) C(3) ? ? 1.423(8) yes
  O(2) C(6) ? ? 1.194(7) yes
  O(3) C(6) ? ? 1.305(7) yes
  O(3) H(O3) ? ? 1.24(10) no
  N(1) C(2) ? ? 1.496(6) yes
  N(1) C(5) ? ? 1.505(8) yes
  N(1) C(7) ? ? 1.501(8) yes
  N(1) H(1) ? ? 1.03(6) no
  C(2) C(3) ? ? 1.550(8) yes
  C(2) C(6) ? ? 1.492(8) yes
  C(2) H(2) ? ? 0.95(6) no
  C(3) C(4) ? ? 1.546(9) yes
  C(3) H(3) ? ? 1.02(6) no
  C(4) C(5) ? ? 1.490(10)
  yes
  C(4) H(4b) ? ? 1.14(8) no
  C(4) H(4a) ? ? 0.87(8) no
  C(5) H(5b) ? ? 1.02(6) no
  C(5) H(5a) ? ? 0.82(8) no
  C(7) H(7c) ? ? 0.99(9) no
  C(7) H(7a) ? ? 0.78(8) no
  C(7) H(7b) ? ? 0.95(7) no