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#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000194.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_2000194
loop_
_publ_author_name
'Ammon, H. L.'
'DeShong, P.'
'Simpson, D.'
_publ_section_title
;
 Structure of a lactone,
 (3\a,4\a,6\a)-4-(<i>tert</i>-butyldimethylsiloxy)-3,4,5,6-tetrahydro-6-methyl-3-(2-oxopropyl)-2<i>H</i>-pyran-2-one
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2482
_journal_page_last               2484
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C15 H28 O4 Si'
_[local]_cod_chemical_formula_sum_orig 'C15 H28 O4 Si1'
_chemical_formula_weight         300.5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.01(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.194(4)
_cell_length_b                   10.944(3)
_cell_length_c                   14.815(5)
_cell_volume                     1808(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.143
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_F_000             656
_[local]_cod_data_source_file    cr0344.cif
_[local]_cod_data_source_block   cr0344a
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si .75410(10) .02940(10) .19004(8)
O1 .7482(3) -.2532(3) .4494(2)
O2 .6063(3) -.3391(3) .3600(2)
O3 .4288(3) .0717(3) .3707(2)
O4 .7200(2) -.0667(2) .2689(2)
C2 .6458(4) -.2477(4) .3953(3)
C3 .5920(3) -.1223(4) .3829(3)
C4 .6903(3) -.0345(3) .3578(2)
C5 .7995(4) -.0428(4) .4259(3)
C6 .7884(4) -.1412(4) .4953(3)
C7 .9037(5) -.1691(6) .5505(4)
C8 .4818(4) -.1238(4) .3163(3)
C9 .4068(4) -.0091(4) .3165(3)
C10 .3023(5) -.0006(7) .2468(4)
C11 .8921(8) .1137(8) .2265(4)
C12 .6309(7) .1395(6) .1654(5)
C13 .7764(4) -.0694(4) .0902(3)
C14 .8110(10) .0092(7) .0115(4)
C15 .6587(7) -.1390(10) .0631(6)
C16 .8750(10) -.1607(8) .1129(5)
H3 .5656 -.0956 .4412
H4 .6601 .0502 .3559
H5A .8190 .0343 .4550
H5B .8709 -.0632 .3932
H6 .7302 -.1146 .5361
H7A .8936 -.2325 .5946
H7B .9646 -.1985 .5129
H7C .9372 -.0994 .5830
H8A .5054 -.1356 .2558
H8B .4304 -.1918 .3286
H10A .2281 .0034 .2745
H10B .3083 .0664 .2080
H10C .3034 -.0750 .2133
H11A .9587 .0586 .2375
H11B .9118 .1701 .1802
H11C .8833 .1585 .2805
H12A .6157 .1867 .2168
H12B .6491 .1961 .1176
H12C .5575 .0986 .1436
H14A .8819 .0533 .0283
H14B .8194 -.0379 -.0408
H14C .7473 .0696 -.0042
H15A .5950 -.0844 .0488
H15B .6688 -.1915 .0134
H15C .6392 -.1894 .1137
H16A .8545 -.2122 .1625
H16B .8841 -.2130 .0621
H16C .9475 -.1207 .1299
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Si O4 1.642(3)
Si C11 1.840(6)
Si C12 1.843(5)
Si C13 1.867(5)
O1 C2 1.342(5)
O1 C6 1.454(5)
O2 C2 1.196(5)
O3 C9 1.206(5)
O4 C4 1.431(4)
C3 C4 1.531(5)
C3 C8 1.511(5)
C4 C5 1.517(5)
C5 C6 1.501(5)
C6 C7 1.499(6)
C8 C9 1.511(6)
C9 C10 1.494(6)
C13 C14 1.526(7)
C13 C15 1.544(7)
_cod_database_code 2000194