#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004950.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_2004950
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first     1530
_journal_page_last     1532
_publ_section_title
;
New Routes to Pyranotetrahydrofuran Derivatives
;
_chemical_formula_sum     'C12 H20 O2'
_chemical_formula_analytical     'C12 H20 O2'
_chemical_formula_weight     196.29
_symmetry_cell_setting    'monoclinic'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, -z-1/2'
_cell_length_a     14.963(6)
_cell_length_b     6.093(3)
_cell_length_c     12.228(5)
_cell_angle_alpha     90.
_cell_angle_beta     100.14(2)
_cell_angle_gamma     90.
_cell_volume     1097.4(8)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.188
_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  .16204(8)  .1966(2)  .27580(10)
                                   .0560(4)
O2  .06674(9)  .2293(3)  .10410(10)
                                   .0660(5)
C1  -.01780(10)
               .2962(4)  .1332(2)  .0644(7)
C2  -.07690(10)
               .1010(4)  .1441(2)  .0613(7)
C3  -.03030(10)
               -.0462(4)  .2367(2)  .0526(6)
C4  .06550(10)
             -0.1090(3)  .22050(10)
                                   .0485(5)
C5  .11690(10)
              .0821(3)  .17900(10)
                                  .0549(6)
C6  .15680(10)
              .0645(3)  .37130(10)
                                  .0463(5)
C7  .13070(10)
             -0.1625(3)  .32750(10)
                                   .0452(6)
C8  .10450(10)
             -0.3041(3)  .4189(2)  .0533(7)
C9  .18490(10)
             -0.3173(3)  .5154(2)  .0562(6)
C10  .2225(2)  -.0897(4)  .5524(2)  .0647(8)
C11  .24210(10)
               .0569(4)  .4579(2)  .0586(7)
C12  .1604(2) -0.4467(5)  .6124(2)  .0759(9)
H1A  -.0469(14)  .394(4)    .0715(18)  .076(6)
H1B  -.0040(13)  .381(3)    .2072(17)  .065(5)
H2A  -.0876(13)  .014(4)    .0755(18)  .071(6)
H2B -0.1356(14)  .152(3)    .1586(16)  .070(6)
H3A  -.0657(13) -0.183(3)    .2433(15)  .064(6)
H3B  -.0281(11)  .036(3)    .3080(14)  .050(5)
H4  .0618(12) -0.227(3)    .1670(15)  .052(5)
H5  .1637(13)  .023(3)    .1385(15)  .066(6)
H6  .1083(11)  .127(3)    .4074(13)  .044(4)
H7  .1845(11) -0.227(3)    .3067(13)  .047(4)
H8B  .0530(12) -0.233(3)    .4450(14)  .054(5)
H8A  .0862(13) -0.450(4)    .3915(16)  .072(6)
H9  .2326(12) -0.397(3)    .4890(14)  .058(5)
H10A  .1786(15)  -.005(4)    .5882(18)  .078(6)
H10B  .2786(16) -0.107(4)    .6085(18)  .084(7)
H11A  .2596(14)  .208(4)    .4860(17)  .072(6)
H11B  .2890(14)  -.001(3)    .4235(16)  .065(6)
H12A  .2101(17) -0.451(4)    .671(2)    .090(8)
H12B  .1386(19) -0.607(6)    .589(2)    .128(11)
H12C  .1109(15) -0.380(4)    .6396(17)  .079(7)
_cod_database_code 2004950