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#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/13/8101358.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_8101358
loop_
_publ_author_name
'Kelling, Alexandra'
'Schilde, Uwe'
'Sefkow, Michael'
_publ_section_title
;
Crystal structure of (1R,2R,4S,6R,8S)-2',2'-dimethoxy-8-hydroxyspiro
[3,5,10-trioxa-tricyclo[6.2.1.0^2,6^]undecan-4,1'-cyclohexan]-9-one 
monohydrate, C₁₅H₂₄O₈ and of (1R,2R,4R,6R,8S)-2',2'-dimethoxy-
8-hydroxyspiro[3,5,10-trioxa- tricyclo[6.2.1.0^2,6^]undecan-4,1'-cyclohexan]-
9-one, C₁₅H₂₂O₇
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              515
_journal_page_last               518
_journal_volume                  215
_journal_year                    2000
_chemical_formula_moiety         'C15 H22 O7 (H2 O)'
_chemical_formula_sum            'C15 H24 O8'
_chemical_formula_weight         332.34
_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                 91.102(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.5806(18)
_cell_length_b                   7.3726(17)
_cell_length_c                   16.681(3)
_cell_measurement_temperature    298(2)
_cell_volume                     809.1(3)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.364
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               8101358
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.1349(4) 1.0154(4) 0.64589(15) 0.0350(6) Uani 1 d . . .
H1 H -0.2357 1.1087 0.6582 0.042 Uiso 1 calc R . .
C2 C -0.1863(4) 0.8367(4) 0.68571(16) 0.0334(6) Uani 1 d . . .
H2 H -0.3017 0.7790 0.6578 0.040 Uiso 1 calc R . .
O3 O -0.2370(3) 0.8777(3) 0.76652(11) 0.0401(5) Uani 1 d . . .
C4 C -0.1370(4) 0.7526(4) 0.81924(15) 0.0315(6) Uani 1 d . . .
O5 O 0.0365(2) 0.6942(3) 0.77761(10) 0.0328(4) Uani 1 d . . .
C6 C -0.0043(4) 0.7027(4) 0.69240(14) 0.0328(6) Uani 1 d . . .
H6 H -0.0474 0.5829 0.6731 0.039 Uiso 1 calc R . .
C7 C 0.1945(4) 0.7570(4) 0.65138(17) 0.0398(7) Uani 1 d . . .
H7 H 0.3053 0.7461 0.6903 0.048 Uiso 1 calc R . .
H8 H 0.2197 0.6711 0.6087 0.048 Uiso 1 calc R . .
C8 C 0.1986(4) 0.9490(4) 0.61595(15) 0.0321(6) Uani 1 d . . .
O8 O 0.4004(3) 0.9946(4) 0.60091(14) 0.0454(5) Uani 1 d . . .
H80 H 0.399(7) 1.106(9) 0.586(3) 0.089(16) Uiso 1 d . . .
C9 C 0.0657(4) 0.9490(4) 0.53936(15) 0.0369(6) Uani 1 d . . .
O9 O 0.1151(3) 0.9220(4) 0.47117(12) 0.0543(7) Uani 1 d . . .
O10 O -0.1278(3) 0.9810(3) 0.55915(10) 0.0399(5) Uani 1 d . . .
C11 C 0.0777(4) 1.0783(4) 0.66788(16) 0.0348(6) Uani 1 d . . .
H11 H 0.1086 1.0617 0.7245 0.042 Uiso 1 calc R . .
H12 H 0.0996 1.2040 0.6533 0.042 Uiso 1 calc R . .
C21 C -0.2873(4) 0.5965(4) 0.84012(15) 0.0336(6) Uani 1 d . . .
O22 O -0.3425(3) 0.5153(3) 0.76599(11) 0.0421(5) Uani 1 d . . .
C22 C -0.4951(5) 0.3793(6) 0.7684(2) 0.0548(9) Uani 1 d . . .
H22 H -0.5204 0.3333 0.7153 0.066 Uiso 1 calc R . .
H23 H -0.6179 0.4304 0.7888 0.066 Uiso 1 calc R . .
H24 H -0.4501 0.2822 0.8027 0.066 Uiso 1 calc R . .
O23 O -0.1979(3) 0.4691(3) 0.89403(11) 0.0415(5) Uani 1 d . . .
C23 C -0.0419(6) 0.3571(5) 0.8649(2) 0.0565(9) Uani 1 d . . .
H25 H 0.0045 0.2768 0.9067 0.068 Uiso 1 calc R . .
H26 H 0.0692 0.4311 0.8478 0.068 Uiso 1 calc R . .
H27 H -0.0931 0.2872 0.8203 0.068 Uiso 1 calc R . .
C31 C -0.4671(4) 0.6754(5) 0.88477(17) 0.0425(7) Uani 1 d . . .
H31 H -0.5426 0.7558 0.8492 0.051 Uiso 1 calc R . .
H32 H -0.5571 0.5776 0.9000 0.051 Uiso 1 calc R . .
C41 C -0.4013(5) 0.7798(5) 0.95959(18) 0.0495(8) Uani 1 d . . .
H41 H -0.3396 0.6967 0.9980 0.059 Uiso 1 calc R . .
H42 H -0.5197 0.8333 0.9840 0.059 Uiso 1 calc R . .
C51 C -0.2495(5) 0.9290(5) 0.93969(19) 0.0497(8) Uani 1 d . . .
H51 H -0.2014 0.9864 0.9888 0.060 Uiso 1 calc R . .
H52 H -0.3162 1.0207 0.9068 0.060 Uiso 1 calc R . .
C61 C -0.0689(5) 0.8501(4) 0.89483(17) 0.0403(6) Uani 1 d . . .
H61 H 0.0234 0.9473 0.8811 0.048 Uiso 1 calc R . .
H62 H 0.0041 0.7661 0.9296 0.048 Uiso 1 calc R . .
O100 O 0.4512(5) 1.3449(5) 0.55701(18) 0.0631(7) Uani 1 d . . .
H100 H 0.386(8) 1.355(10) 0.518(4) 0.10(2) Uiso 1 d . . .
H101 H 0.569(9) 1.356(8) 0.550(3) 0.079(16) Uiso 1 d . . .
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
C1 O10 1.471(3) . ?
C1 C11 1.512(4) . ?
C1 C2 1.516(4) . ?
C1 H1 0.9800 . ?
C2 O3 1.427(3) . ?
C2 C6 1.555(4) . ?
C2 H2 0.9800 . ?
O3 C4 1.426(3) . ?
C4 O5 1.415(3) . ?
C4 C61 1.512(4) . ?
C4 C21 1.562(4) . ?
O5 C6 1.443(3) . ?
C6 C7 1.541(4) . ?
C6 H6 0.9800 . ?
C7 C8 1.535(4) . ?
C7 H7 0.9700 . ?
C7 H8 0.9700 . ?
C8 O8 1.397(3) . ?
C8 C11 1.522(4) . ?
C8 C9 1.534(4) . ?
O8 H80 0.86(6) . ?
C9 O9 1.205(3) . ?
C9 O10 1.343(3) . ?
C11 H11 0.9700 . ?
C11 H12 0.9700 . ?
C21 O22 1.415(3) . ?
C21 O23 1.420(3) . ?
C21 C31 1.525(4) . ?
O22 C22 1.420(4) . ?
C22 H22 0.9600 . ?
C22 H23 0.9600 . ?
C22 H24 0.9600 . ?
O23 C23 1.411(4) . ?
C23 H25 0.9600 . ?
C23 H26 0.9600 . ?
C23 H27 0.9600 . ?
C31 C41 1.522(4) . ?
C31 H31 0.9700 . ?
C31 H32 0.9700 . ?
C41 C51 1.527(5) . ?
C41 H41 0.9700 . ?
C41 H42 0.9700 . ?
C51 C61 1.531(4) . ?
C51 H51 0.9700 . ?
C51 H52 0.9700 . ?
C61 H61 0.9700 . ?
C61 H62 0.9700 . ?
O100 H100 0.78(6) . ?
O100 H101 0.79(6) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653844
