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#$Date: 2018-01-30 16:30:45 +0200 (Tue, 30 Jan 2018) $
#$Revision: 205898 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/10/2001023.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001023
loop_
_publ_author_name
'Berg, J.-E.'
'Wahlberg, I.'
_publ_section_title
;
 Structure of a 7,8-epoxycembranoid isolated from tobacco
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              566
_journal_page_last               568
_journal_paper_doi               10.1107/S0108270191010326
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C20 H34 O3,H2 O1'
_chemical_formula_sum            'C20 H36 O4'
_chemical_formula_weight         340.5
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.73(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.808(2)
_cell_length_b                   8.019(4)
_cell_length_c                   13.755(3)
_cell_volume                     1041.3(6)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.0687
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_F_000             376
_cod_data_source_file            ab0228.cif
_cod_data_source_block           ab0228a
_cod_database_code               2001023
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) -.8136(4) .0526 -.1927(3) .0424(11)
C(2) -.8329(4) .0025(7) -.3005(3) .0400(10)
C(3) -.7442(3) -.0903(7) -.3348(2) .0322(8)
C(4) -.7699(3) -.1568(7) -.4410(2) .0296(8)
C(5) -.6558(3) -.1069(7) -.4931(2) .0299(8)
C(6) -.5049(3) -.1742(7) -.4527(2) .0285(8)
C(7) -.4200(3) -.0774(7) -.3623(2) .0324(9)
C(8) -.3632(4) -.1476(8) -.2596(3) .0389(10)
C(9) -.3306(4) -.0358(9) -.1668(3) .0531(13)
C(10) -.3296(5) .1529(9) -.1834(4) .0607(16)
C(11) -.4748(5) .2257(8) -.2202(3) .0558(14)
C(12) -.5567(5) .2821(8) -.1648(3) .0547(14)
C(13) -.7066(7) .3382(8) -.2162(4) .0688(18)
C(14) -.8219(5) .2428(9) -.1831(4) .0617(17)
C(15) -.9243(5) -.0403(9) -.1496(3) .0550(14)
C(16) -.9141(7) -.2255(10) -.1585(4) .0716(19)
C(17) -.9097(7) .0067(12) -.0392(4) .080(2)
C(18) -.7852(4) -.3473(7) -.4397(3) .0423(19)
C(19) -.3840(6) -.3294(9) -.2374(4) .0619(16)
C(20) -.5115(7) .2934(11) -.0514(4) .085(2)
O(1) -.9027(2) -.0969(6) -.5040(2) .0362(7)
O(2) -.4414(3) -.1476(7) -.5346(2) .0397(8)
O(3) -.2715(2) -.1218(7) -.3252(2) .0480(8)
O(4) -.8619(3) .2484(7) -.5332(2) .0449(8)
H(1) -.7090(4) .0164 -.1486(3) ?
H(2) -.9272(4) .0466(7) -.3550(3) ?
H(3) -.644(3) -.1217(7) -.2818(2) ?
H(5A) -.6488(3) .0275(7) -.4902(2) ?
H(5B) -.6932(3) -.1469(7) -.5708(2) ?
H(6) -.5057(3) -.3025(7) -.4289(2) ?
H(7) -.4846(3) .0313(7) -.3884(2) ?
H(9A) -.4090(4) -.0619(9) -.1269(3) ?
H(9B) -.2269(4) -.0697(9) -.1200(3) ?
H(10A) -.2715(5) .1790(9) -.2381(4) ?
H(10B) -.2770(5) .2114(9) -.1124(4) ?
H(11) -.5175(5) .2334(8) -.3011(3) ?
H(13A) -.7149(7) .4688(8) -.1995(4) ?
H(13B) -.7252(7) .3219(8) -.2967(4) ?
H(14A) -.8123(5) .2724(9) -.1050(4) ?
H(14B) -.9239(5) .2840(9) -.2291(4) ?
H(15) -1.0272(5) -.0002(9) -.1945(3) ?
H(16A) -.9216(7) -.2665(10) -.2345(4) ?
H(16B) -.9935(7) -.2883(10) -.1308(4) ?
H(16C) -.8102(7) -.2547(10) -.1103(4) ?
H(17A) -.9276(7) .1392(12) -.0361(4) ?
H(17B) -.8072(7) -.0241(12) .0105(4) ?
H(17C) -.9910(7) -.0599(12) -.0156(4) ?
H(18A) -.6909(4) -.4080(7) -.3947(3) ?
H(18B) -.8103(4) -.3944(7) -.5161(3) ?
H(18C) -.8724(4) -.3723(7) -.4079(3) ?
H(19A) -.4677(6) -.3297(9) -.2000(4) ?
H(19B) -.2871(6) -.3737(9) -.1858(4) ?
H(19C) -.4127(6) -.4102(9) -.3026(4) ?
H(20A) -.6093(7) .3503(11) -.0468(4) ?
H(20B) -.4242(7) .3764(11) -.0193(4) ?
H(20C) -.4961(7) .1773(11) -.0100(4) ?
H(1') -.889(5) .005(7) -.515(4) ?
H(2') -.369(5) -.167(7) -.517(4) ?
H(1W) -.95(6) .296(7) -.532(3) ?
H(2W) -.866(5) .257(7) -.593(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(2) C(1) 1.498(6)
C(15) C(1) 1.560(8)
C(4) C(3) 1.512(6)
C(18) C(4) 1.535(6)
C(6) C(5) 1.531(6)
O(2) C(6) 1.443(4)
O(3) C(7) 1.451(5)
C(19) C(8) 1.515(8)
C(10) C(9) 1.531(10)
C(12) C(11) 1.327(7)
C(20) C(12) 1.504(8)
C(16) C(15) 1.496(10)
C(14) C(1) 1.535(9)
C(3) C(2) 1.325(5)
C(5) C(4) 1.537(6)
O(1) C(4) 1.438(5)
C(7) C(6) 1.510(6)
C(8) C(7) 1.482(6)
C(9) C(8) 1.521(8)
O(3) C(8) 1.450(5)
C(11) C(10) 1.496(8)
C(13) C(12) 1.517(10)
C(14) C(13) 1.533(10)
C(17) C(15) 1.533(8)
