#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/11/8101159.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_8101159
loop_
_publ_author_name
'Lamarque, Laurent'
'Méou, Alain'
'Brun, Pierre'
'Pèpe, Gérard'
_publ_section_title
;
Crystal structure of (1S,3S,5R,7R,8R)-1,4,4-trimethyl-8-carbomethoxy-
8-hydroxy-10-oxatricyclo[5.3.0.0^3,5^]decan-9-one, C₁₄H₂₀O₅
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              59
_journal_page_last               60
_journal_volume                  215
_journal_year                    2000
_chemical_formula_sum            'C14 H20 O5'
_chemical_formula_weight         268.30
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.428(2)
_cell_length_b                   10.898(2)
_cell_length_c                   16.906(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1368.5(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.302
_refine_ls_R_factor_obs          0.0443
_refine_ls_wR_factor_obs         0.0986
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               8101159
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
C1 C -1.08463(11) -0.24746(6) -0.27213(4) 0.02498(15) Uani 1 d . .
C2 C -1.27459(11) -0.23855(7) -0.23624(5) 0.0277(2) Uani 1 d . .
C3 C -1.31617(11) -0.11529(8) -0.19952(5) 0.0291(2) Uani 1 d . .
C4 C -1.17035(13) -0.06585(8) -0.14554(5) 0.0323(2) Uani 1 d . .
C5 C -1.00724(12) -0.14675(10) -0.13897(5) 0.0351(2) Uani 1 d . .
C6 C -0.93793(11) -0.18525(8) -0.22009(5) 0.0282(2) Uani 1 d . .
C7 C -1.35301(14) -0.09905(9) -0.11157(5) 0.0347(2) Uani 1 d . .
C8 C -1.3745(2) -0.20619(12) -0.05634(6) 0.0479(3) Uani 1 d . .
H81 H -1.2983(11) -0.2722(4) -0.0734(4) 0.050 Uiso 1 calc R .
H82 H -1.4976(3) -0.2329(6) -0.0566(5) 0.050 Uiso 1 calc R .
H83 H -1.3412(13) -0.1819(3) -0.00375(13) 0.050 Uiso 1 calc R .
C9 C -1.4724(2) 0.00948(12) -0.09110(9) 0.0523(3) Uani 1 d . .
H91 H -1.5964(2) -0.0151(3) -0.0935(6) 0.050 Uiso 1 calc R .
H92 H -1.4515(10) 0.0747(4) -0.1282(4) 0.050 Uiso 1 calc R .
H93 H -1.4447(9) 0.0375(6) -0.0386(2) 0.050 Uiso 1 calc R .
C10 C -1.05172(10) -0.18909(6) -0.35409(4) 0.0263(2) Uani 1 d . .
C11 C -0.96044(11) -0.06606(7) -0.33521(5) 0.0304(2) Uani 1 d . .
O12 O -0.89434(10) -0.06938(6) -0.26162(4) 0.0341(2) Uani 1 d . .
C13 C -0.76563(13) -0.25972(12) -0.21452(7) 0.0437(2) Uani 1 d . .
H131 H -0.7201(7) -0.2751(8) -0.26672(7) 0.050 Uiso 1 calc R .
H132 H -0.7902(3) -0.3364(4) -0.1887(5) 0.050 Uiso 1 calc R .
H133 H -0.6777(5) -0.2148(4) -0.1846(5) 0.050 Uiso 1 calc R .
O14 O -0.9362(2) 0.01850(7) -0.37858(5) 0.0487(2) Uani 1 d . .
O15 O -0.92191(11) -0.26249(7) -0.39303(4) 0.0376(2) Uani 1 d . .
C16 C -1.22089(12) -0.17591(7) -0.40500(4) 0.0305(2) Uani 1 d . .
O17 O -1.25772(14) -0.24655(8) -0.45676(5) 0.0486(2) Uani 1 d . .
O18 O -1.31716(12) -0.07962(8) -0.38400(5) 0.0435(2) Uani 1 d . .
C19 C -1.4854(2) -0.0614(2) -0.42555(10) 0.0629(4) Uani 1 d D .
H191 H -1.5617(6) -0.1315(5) -0.4176(5) 0.050 Uiso 1 calc RD .
H192 H -1.4620(2) -0.0514(10) -0.48102(14) 0.050 Uiso 1 calc RD .
H193 H -1.5441(7) 0.0107(6) -0.4055(5) 0.050 Uiso 1 calc RD .
H1 H -1.0592(30) -0.3310(16) -0.2769(10) 0.050 Uiso 1 d . .
H21 H -1.2830(28) -0.3040(17) -0.1949(9) 0.050 Uiso 1 d . .
H22 H -1.3575(26) -0.2631(18) -0.2765(11) 0.050 Uiso 1 d . .
H3 H -1.3746(26) -0.0605(19) -0.2337(10) 0.050 Uiso 1 d . .
H4 H -1.1365(28) 0.0178(17) -0.1504(10) 0.050 Uiso 1 d . .
H51 H -1.0356(29) -0.2247(16) -0.1150(11) 0.050 Uiso 1 d . .
H52 H -0.9129(28) -0.1005(17) -0.1154(10) 0.050 Uiso 1 d . .
H15 H -0.9004(26) -0.2335(17) -0.4379(11) 0.050 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 C2 1.5391(11) . ?
C1 C10 1.5441(11) . ?
C1 C6 1.5560(10) . ?
C2 C3 1.5117(11) . ?
C3 C4 1.5153(12) . ?
C3 C7 1.5222(12) . ?
C4 C5 1.5026(13) . ?
C4 C7 1.5171(13) . ?
C5 C6 1.5239(12) . ?
C6 O12 1.4806(10) . ?
C6 C13 1.5184(13) . ?
C7 C8 1.5035(14) . ?
C7 C9 1.518(2) . ?
C10 O15 1.4153(9) . ?
C10 C16 1.5298(11) . ?
C10 C11 1.5361(11) . ?
C11 O14 1.1914(11) . ?
C11 O12 1.3379(11) . ?
C16 O17 1.1973(11) . ?
C16 O18 1.3185(12) . ?
O18 C19 1.4471(14) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9098785
