#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005169.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_2005169
_journal_name_full  'Acta Crystallographica'
_journal_year      1996
_journal_page_first    	1695
_journal_page_last    	1699
_publ_section_title    	
;
\g-Lactones:
Methyl 11-Oxa-10-oxobicyclo[6.3.0]undec-4-ene-9-carboxylate,
Methyl 11-Oxa-10-oxobicyclo[6.3.0]undec-2-ene-9-carboxylate and
Methyl 9-Oxa-10-oxobicyclo[6.3.0]undecane-11-carboxylate
;
_chemical_formula_sum    	'C12 H18 O4'
_chemical_formula_structural    	'C12 H18 O4'
_chemical_formula_analytical    	'C12 H18 O4'
_chemical_formula_weight    	226.3
_symmetry_cell_setting    	monoclinic
loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'1/2-x,1/2+y,-z'
'-x,-y,-z'
'1/2+x,1/2-y,+z'
_symmetry_space_group_name_H-M    	'P 21/a'
_cell_length_a    	7.147(2)
_cell_length_b    	23.199(4)
_cell_length_c    	7.357(2)
_cell_angle_alpha    	90.00
_cell_angle_beta    	100.50(3)
_cell_angle_gamma    	90.00
_cell_volume    	1199.4(4)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.25
_exptl_crystal_density_meas    	1.26(2)
_cell_measurement_temperature    	293
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C1 .4894(1) .3727(1) 1.0150(1) 0.03(1)
C2 .6526(2) .3730(1) .9105(2) 0.06(1)
C3 .7935(3) .4231(1) .9379(3) 0.07(1)
C4 .9229(2) .4237(1) 1.1296(3) 0.07(1)
C5 .8702(3) .4639(1) 1.2712(4) 0.09(1)
C6 .6706(4) .4682(1) 1.2899(3) 0.10(2)
C7 .5568(2) .4181(1) 1.3446(2) 0.06(1)
C8 .5418(2) .3645(1) 1.2242(2) 0.04(1)
O9 .3878(1) .3303(1) 1.2757(1) 0.05(1)
C10 .2797(2) .3059(1) 1.1303(2) 0.04(1)
C11 .3556(1) .3214(1) .9565(1) 0.03(1)
O12 .1449(2) .2755(1) 1.1426(1) 0.06(1)
C13 .2023(2) .3322(1) .7898(2) 0.04(1)
O14 .1673(2) .3788(1) .7208(2) 0.08(1)
O15 .1172(1) .2847(1) .7246(1) 0.05(1)
C16 -.0278(2) .2898(1) .5621(2) 0.06(1)
H1 .423 .411 .996 ?
H21 .598 .372 .774 ?
H22 .728 .337 .943 ?
H31 .728 .460 .923 ?
H32 .882 .419 .844 ?
H41 1.059 .436 1.114 ?
H42 .934 .384 1.185 ?
H51 .912 .505 1.250 ?
H52 .941 .452 1.400 ?
H61 .594 .481 1.169 ?
H62 .656 .498 1.388 ?
H71 .419 .431 1.335 ?
H72 .607 .406 1.472 ?
H8 .674 .346 1.255 ?
H11 .432 .289 .916 ?
H161 -.132 .317 .586 ?
H162 .027 .307 .456 ?
H163 -.087 .252 .521 ?