#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/00/8100074.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_8100074
loop_
_publ_author_name
'Frey, Wolfgang'
'Henneböhle, Marco'
'Jäger, Volker'
_publ_section_title
;
Crystal structure of (3S,4S)-4,5-O-cyclohexylidene-4,5-dihydroxy-3-
methylamino-pentanoic acid hydrochloride, (C₁₂H₂₂NO₄)Cl
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              193
_journal_page_last               194
_journal_volume                  219
_journal_year                    2004
_chemical_formula_sum            'C12 H22 Cl N O4'
_chemical_formula_weight         279.76
_chemical_temperature_decomposition 452.5(15)
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.709(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.2327(3)
_cell_length_b                   7.9360(3)
_cell_length_c                   14.1536(5)
_cell_measurement_temperature    293(2)
_cell_volume                     690.05(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.346
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as '451 - 454K, dec.'. The value was changed to '452.5(15)' - the
average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               8100074
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.55890(13) 0.50938(11) 0.57557(6) 0.0473(3) Uani 1 2 a d . . .
O1 O 0.1426(5) 1.3426(4) 0.87396(18) 0.0520(7) Uani 1 2 a d . . .
N1 N 0.2191(4) 1.2117(4) 0.5667(2) 0.0381(7) Uani 1 2 a d . . .
H1A H 0.2953 1.3083 0.5758 0.046 Uiso 1 2 a calc R . .
H1B H 0.3005 1.1369 0.5406 0.046 Uiso 1 2 a calc R . .
C1 C 0.0164(6) 1.2307(6) 0.8104(3) 0.0506(10) Uani 1 2 a d . . .
H1C H -0.1372 1.2441 0.8132 0.061 Uiso 1 2 a calc R . .
H1D H 0.0579 1.1148 0.8260 0.061 Uiso 1 2 a calc R . .
O2 O 0.1967(4) 1.4247(4) 0.72748(18) 0.0477(6) Uani 1 2 a d . . .
C2 C 0.0637(6) 1.2777(5) 0.7113(3) 0.0421(9) Uani 1 2 a d . . .
H2 H -0.0729 1.3059 0.6691 0.050 Uiso 1 2 a calc R . .
C3 C 0.1865(5) 1.1459(5) 0.6630(2) 0.0357(8) Uani 1 2 a d . . .
H3 H 0.1008 1.0418 0.6542 0.043 Uiso 1 2 a calc R . .
O3 O 0.7189(4) 0.9541(4) 0.6834(3) 0.0687(10) Uani 1 2 a d . . .
O4 O 0.3926(4) 0.8319(3) 0.6576(2) 0.0511(7) Uani 1 2 a d . . .
H4 H 0.4611 0.7519 0.6412 0.077 Uiso 1 2 a calc R . .
C4 C 0.4126(6) 1.1073(6) 0.7201(3) 0.0467(9) Uani 1 2 a d . . .
H4A H 0.5035 1.2062 0.7188 0.056 Uiso 1 2 a calc R . .
H4B H 0.3983 1.0872 0.7863 0.056 Uiso 1 2 a calc R . .
C5 C 0.5275(5) 0.9583(4) 0.6848(2) 0.0413(9) Uani 1 2 a d . . .
C6 C 0.0165(7) 1.2442(6) 0.4970(3) 0.0522(10) Uani 1 2 a d . . .
H6A H 0.0537 1.2856 0.4381 0.078 Uiso 1 2 a calc R . .
H6B H -0.0703 1.3265 0.5230 0.078 Uiso 1 2 a calc R . .
H6C H -0.0646 1.1414 0.4849 0.078 Uiso 1 2 a calc R . .
C7 C 0.1833(5) 1.4873(5) 0.8213(2) 0.0399(8) Uani 1 2 a d . . .
C8 C 0.4007(6) 1.5579(5) 0.8664(3) 0.0498(10) Uani 1 2 a d . . .
H8A H 0.4454 1.6435 0.8248 0.060 Uiso 1 2 a calc R . .
H8B H 0.5088 1.4688 0.8738 0.060 Uiso 1 2 a calc R . .
C9 C 0.3888(7) 1.6352(7) 0.9645(3) 0.0603(11) Uani 1 2 a d . . .
H9A H 0.3565 1.5478 1.0079 0.072 Uiso 1 2 a calc R . .
H9B H 0.5285 1.6843 0.9910 0.072 Uiso 1 2 a calc R . .
C10 C 0.2148(7) 1.7695(6) 0.9556(3) 0.0580(11) Uani 1 2 a d . . .
H10A H 0.2533 1.8611 0.9163 0.070 Uiso 1 2 a calc R . .
H10B H 0.2063 1.8144 1.0186 0.070 Uiso 1 2 a calc R . .
C11 C -0.0056(7) 1.6987(7) 0.9110(3) 0.0627(12) Uani 1 2 a d . . .
H11A H -0.0514 1.6158 0.9539 0.075 Uiso 1 2 a calc R . .
H11B H -0.1123 1.7888 0.9026 0.075 Uiso 1 2 a calc R . .
C12 C 0.0034(6) 1.6178(6) 0.8153(3) 0.0490(9) Uani 1 2 a d . . .
H12A H 0.0268 1.7043 0.7698 0.059 Uiso 1 2 a calc R . .
H12B H -0.1353 1.5643 0.7918 0.059 Uiso 1 2 a calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.406(5) . ?
O1 C7 1.415(5) . ?
N1 C6 1.489(5) . ?
N1 C3 1.504(4) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
C1 C2 1.528(5) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
O2 C2 1.427(5) . ?
O2 C7 1.434(4) . ?
C2 C3 1.525(5) . ?
C2 H2 0.9800 . ?
C3 C4 1.532(4) . ?
C3 H3 0.9800 . ?
O3 C5 1.197(4) . ?
O4 C5 1.324(4) . ?
O4 H4 0.8200 . ?
C4 C5 1.511(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.505(5) . ?
C7 C12 1.518(5) . ?
C8 C9 1.531(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.511(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.519(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.508(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21183751
