#------------------------------------------------------------------------------
#$Date: 2009-11-14 15:09:05 +0200 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2004848.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_2004848
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first     1243
_journal_page_last     1248
_publ_section_title
;
Structural Aspects of the Transposition Reaction of
Oxatricyclo[6.5.0.0^2,7^]tridecane-6,7-diol Monomesylate
;
_chemical_formula_sum     'C12 H16 O4'
_chemical_formula_analytical     'C12 H16 O4'
_chemical_formula_weight     224.26
_symmetry_cell_setting     'orthorhombic'
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'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
_symmetry_space_group_name_H-M     'P b c a'
_cell_length_a     14.815(2)
_cell_length_b     14.264(2)
_cell_length_c     10.550(2)
_cell_angle_alpha   90.
_cell_angle_beta   90.
_cell_angle_gamma   90.
_cell_volume     2229.4(6)
_cell_formula_units_Z     8
_exptl_crystal_density_diffrn     1.336
_cell_measurement_radiation    'CuK\a'
_cell_measurement_wavelength     1.54178
_cell_measurement_temperature     293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O1  .94758(8)  .13859(9)  .50810(10)
                                    .0438(4)
O2  .78130(10)
              .02290(10)
                        .63160(10)
                                  .0694(6)
O3  .86143(8)  .28458(8)  .37990(10)
                                    .0346(3)
O4  .90920(10)
              .35660(10)
                        .55810(10)
                                  .0575(5)
C1  .85730(10)
              .16110(10)
                        .5462(2)  .0339(5)
C2  .95540(10)
              .09880(10)
                        .3827(2)  .0453(6)
C3  .88850(10)
              .02120(10)
                        .3580(2)  .0452(6)
C4  .80500(10)
              .06920(10)
                        .5428(2)  .0390(5)
C5  .79360(10)
              .04970(10)
                        .4038(2)  .0357(5)
C6  .76640(10)
              .14650(10)
                        .3516(2)  .0309(5)
C7  .80480(10)
              .21920(10)
                        .44920(10)
                                  .0299(4)
C8  .72160(10)
              .26890(10)
                        .5029(2)  .0433(6)
C9  .65280(10)
              .2639(2)  .3954(2)  .0552(8)
C10  .66420(10)
               .1642(2)  .3478(2)  .0464(6)
C11  .91160(10)
               .34690(10)
                         .4453(2)  .0409(5)
C12  .9704(2)  .4018(2)  .3578(3)  .0645(9)
H1  .8619(12)  .1901(13)  .6256(19)  .034(5)
H2A  .9495(12)  .1512(13)  .3178(19)  .039(5)
H2B 1.0177(15)  .0739(15)  .382(2)    .056(6)
H3A  .9077(14)  -.0378(15)  .403(2)    .050(6)
H3B  .8840(14)  .0079(14)  .268(2)    .052(6)
H5  .7501(14)  .0022(14)  .3822(18)  .044(5)
H6  .7950(12)  .1574(12)  .271(2)    .038(5)
H8A  .6985(14)  .2319(15)  .573(2)    .051(6)
H8B  .7320(14)  .3304(16)  .534(2)    .047(6)
H9A  .5874(17)  .2765(16)  .423(2)    .069(7)
H9B  .6739(16)  .3113(18)  .318(3)    .071(7)
H10A  .6351(14)  .1213(15)  .407(2)    .049(6)
H10B  .6374(15)  .1532(16)  .261(3)    .065(7)
H12A 1.004(2)    .445(2)    .403(3)    .093(9)
H12B 1.007(2)    .361(2)    .311(3)    .106(11)
H12C  .934(2)    .431(3)    .293(4)    .127(13)