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#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000162.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_2000162
loop_
_publ_author_name
'Zukerman-Schpector, J.'
'Castellano, E. E.'
'Brocksom, T. J.'
'Moreira, L. A.'
_publ_section_title
;
 Structure and absolute configuration of
 (3<i>S</i>)-[(1<i>S</i>,2<i>R</i>,4<i>S</i>)-2-acetoxy-4-methyl-1-cyclohexyl]-2,2-dichloro-3-methylcyclobutanone
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2706
_journal_page_last               2708
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C14 H20 Cl2 O3'
_chemical_formula_weight         307.22
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0329(7)
_cell_length_b                   9.983(2)
_cell_length_c                   22.644(6)
_cell_volume                     1589.8(9)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.41
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_F_000             648
_[local]_cod_data_source_file    li0087.cif
_[local]_cod_data_source_block   li0087a
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl(1) -.2772(2) -.02170(10) -.30460(10)
Cl(2) -.5136(3) -.2202(2) -.24910(10)
O(1) -.0427(8) -.1997(5) -.2099(2)
O(2) -.5903(4) -.1986(3) -.38700(10)
O(3) -.6046(5) -.1050(4) -.4763(2)
C(1) -.1350(10) -.2489(6) -.2491(3)
C(2) -.2962(8) -.1915(5) -.2866(2)
C(3) -.2456(7) -.3004(4) -.3344(2)
C(4) -.1274(8) -.3727(6) -.2852(3)
C(5) -.1113(7) -.2404(6) -.3801(3)
C(6) -.7380(10) -.6298(5) -.4824(3)
C(7) -.6299(6) -.0999(5) -.4235(2)
C(8) -.7149(7) .0186(5) -.3923(2)
C(1') -.3993(5) -.3874(4) -.3619(2)
C(2') -.5089(6) -.3197(4) -.4114(2)
C(3') -.6646(6) -.4094(4) -.4352(2)
C(4') -.5849(7) -.5405(5) -.4585(2)
C(5') -.4724(7) -.6092(5) -.4103(2)
C(6') -.3194(6) -.5195(5) -.3856(2)
H(4) -.1885 -.4543 -.2700
H'(4) .0002 -.4040 -.2977
H(5) -.0167 -.1848 -.3617
H'(5) -.1806 -.1833 -.4076
H"(5) -.4070 -.3066 -.4032
H(6) -.8127 -.5874 -.5123
H'(6) -.8277 -.6532 -.4504
H"(6) -.6903 -.7121 -.4973
H(8) -.7465 .0889 -.4188
H'(8) -.6316 .0529 -.3626
H"(8) -.8330 -.0066 -.3720
H(1') -.4806 -.4063 -.3293
H(2') -.4238 -.3036 -.4444
H(3') -.7524 -.4284 -.4037
H'(3') -.7330 -.3635 -.4657
H(4') -.5037 -.5218 -.4919
H(5') -.5522 -.6333 -.3779
H'(5') -.4124 -.6899 -.4246
H(6') -.2315 -.4972 -.4182
H'(6') -.2462 -.5637 -.3564
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cl(1) C(2) 1.749(5)
O(1) C(1) 1.204(8)
O(2) C(2') 1.447(5)
C(1) C(2) 1.528(8)
C(2) C(3) 1.575(7)
C(3) C(5) 1.524(7)
C(6) C(4') 1.499(8)
C(1') C(2') 1.519(5)
C(2') C(3') 1.514(6)
C(4') C(5') 1.512(7)
Cl(2) C(2) 1.772(6)
O(2) C(7) 1.316(5)
O(3) C(7) 1.210(6)
C(1) C(4) 1.483(8)
C(3) C(4) 1.566(7)
C(3) C(1') 1.520(6)
C(7) C(8) 1.502(7)
C(1') C(6') 1.531(6)
C(5') C(6') 1.507(7)
_cod_database_code 2000162