#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006137.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_2006137
loop_
_publ_author_name
'Ohba, Shigeru'
'Umehara, Misao'
_publ_section_title
;
3-Acetonylbicyclo[6.3.0]undecane-2,6-dione, (I),
7-Acetonyl-4,4-dimethylbicyclo[6.3.0]undecane-2,6-dione, (II),
7,12-Dihydroxy-12-methyltetracyclo[8.2.1.0^1,5^.0^7,11^]tridecan-13-one
Monohydrate, (III), and
8,8-Dimethyltricyclo[9.3.0.0^2,6^]tetradec-5-ene-4,10-dione, (IV)
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              616
_journal_page_last               620
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C16 H22 O2'
_chemical_formula_sum            'C16 H22 O2'
_chemical_formula_weight         246.35
_chemical_melting_point          461
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.120(10)
_cell_angle_beta                 100.470(10)
_cell_angle_gamma                107.700(10)
_cell_formula_units_Z            2
_cell_length_a                   8.689(2)
_cell_length_b                   13.862(2)
_cell_length_c                   5.9600(10)
_cell_measurement_temperature    296
_cell_volume                     666.3(2)
_diffrn_ambient_temperature      296
_exptl_crystal_density_diffrn    1.228
_refine_ls_R_factor_obs          .0439
_refine_ls_wR_factor_obs         .0406
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 18 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2006137
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 .0370(6) .0348(6) .0380(6) .0095(5) .0093(5) .0022(5)
C2 .0378(6) .0345(6) .0407(6) .0015(5) .0093(5) .0049(5)
C3 .0472(7) .0293(6) .0354(6) .0066(5) .0076(5) .0046(5)
C4 .0435(6) .0361(6) .0332(6) .0121(5) .0050(5) .0058(4)
C5 .0351(6) .0401(6) .0339(6) .0107(5) .0058(5) .0061(5)
C6 .0276(5) .0307(5) .0346(6) .0016(4) .0049(4) .0058(4)
C7 .0370(6) .0323(5) .0324(6) .0069(5) .0067(5) .0081(4)
C8 .0372(6) .0326(5) .0322(6) .0108(5) .0047(5) .0048(4)
C9 .0500(7) .0503(8) .0459(7) .0134(6) -.0042(6) .0123(6)
C10 .0431(7) .0607(8) .0487(8) .0212(6) -.0018(6) .0002(6)
C11 .0373(7) .0593(8) .0618(8) .0010(6) .0003(6) .0054(7)
C12 .0449(7) .0322(6) .0518(7) .0109(5) .0062(6) .0029(5)
C13 .0456(7) .0342(6) .0410(6) .0019(5) .0115(5) -.0003(5)
C14 .0406(6) .0395(6) .0332(6) .0071(5) .0016(5) .0049(5)
C15 .0599(9) .0517(8) .0383(7) .0108(7) .0052(6) .0145(6)
C16 .0578(8) .0437(7) .0581(9) .0227(6) .0104(7) .0106(6)
O17 .0795(6) .0620(5) .0654(6) .0274(5) .0421(5) .0296(4)
O18 .0800(6) .0510(5) .0482(5) .0179(4) .0128(4) -.0096(4)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
C1 -.04083(12) .24255(8) .2481(2) .0380(10) Uani 1.000
C2 .01024(12) .16465(7) .3797(2) .0400(10) Uani 1.000
C3 .11703(13) .10951(8) .2924(2) .0390(10) Uani 1.000
C4 .30209(12) .14904(7) .4158(2) .0380(10) Uani 1.000
C5 .39428(13) .25789(8) .3673(2) .0370(10) Uani 1.000
C6 .33715(11) .34454(7) .4399(2) .0330(10) Uani 1.000
C7 .23479(12) .38811(7) .2664(2) .0350(10) Uani 1.000
C8 .07992(12) .30756(7) .1179(2) .0340(10) Uani 1.000
C9 -.02984(15) .35024(9) -.0508(2) .0500(10) Uani 1.000
C10 -.20178(15) .27086(10) -.1041(2) .0520(10) Uani 1.000
C11 -.19339(16) .18979(10) .0521(2) .0570(10) Uani 1.000
C12 .20478(15) .47329(8) .4133(2) .0440(10) Uani 1.000
C13 .30665(13) .48058(8) .6521(2) .0440(10) Uani 1.000
C14 .37547(13) .39724(8) .6501(2) .0400(10) Uani 1.000
C15 .31923(18) .14591(10) .6762(2) .0510(10) Uani 1.000
C16 .38490(17) .07685(10) .3217(2) .0520(10) Uani 1.000
O17 -.04126(11) .14294(6) .55340(10) .0640(10) Uani 1.000
O18 .32683(10) .54594(6) .81280(10) .0630(10) Uani 1.000
H1 -.0718(10) .2847(7) .3534(15) .028 Uiso 1.000
H3A .1103(12) .1108(7) .1230(18) .042 Uiso 1.000
H3B .0706(12) .0366(8) .3153(16) .042 Uiso 1.000
H5A .5144(12) .2742(6) .4418(15) .031 Uiso 1.000
H5B .3941(11) .2534(7) .2022(17) .038 Uiso 1.000
H7 .3090(11) .4196(7) .1654(15) .032 Uiso 1.000
H8 .1195(10) .2610(7) .0353(15) .029 Uiso 1.000
H9A -.0320(14) .4165(9) .017(2) .067 Uiso 1.000
H9B .0143(15) .3636(9) -.184(2) .076 Uiso 1.000
H10A -.2808(16) .3021(9) -.080(2) .070 Uiso 1.000
H10B -.2357(15) .2400(9) -.264(2) .075 Uiso 1.000
H11A -.2893(16) .1648(9) .109(2) .075 Uiso 1.000
H11B -.1748(15) .1277(10) -.036(2) .083 Uiso 1.000
H12A .0926(14) .4567(8) .4216(17) .048 Uiso 1.000
H12B .2395(12) .5409(8) .3511(17) .044 Uiso 1.000
H14 .4434(12) .3874(7) .7811(17) .041 Uiso 1.000
H15A .4392(15) .1675(8) .7498(19) .062 Uiso 1.000
H15B .2666(14) .1924(9) .748(2) .061 Uiso 1.000
H15C .2657(14) .0780(9) .7058(19) .064 Uiso 1.000
H16A .3352(13) .0061(9) .3473(18) .057 Uiso 1.000
H16B .5081(15) .0997(8) .3907(19) .062 Uiso 1.000
H16C .3730(14) .0736(8) .152(2) .063 Uiso 1.000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . . 1.505(2) yes
C1 C8 . . 1.529(2) yes
C1 C11 . . 1.543(2) yes
C2 C3 . . 1.505(2) yes
C2 O17 . . 1.222(2) yes
C3 C4 . . 1.550(2) yes
C4 C5 . . 1.554(2) yes
C4 C15 . . 1.537(2) yes
C4 C16 . . 1.529(2) yes
C5 C6 . . 1.498(2) yes
C6 C7 . . 1.519(2) yes
C6 C14 . . 1.335(2) yes
C7 C8 . . 1.534(2) yes
C7 C12 . . 1.533(2) yes
C8 C9 . . 1.533(2) yes
C9 C10 . . 1.524(2) yes
C10 C11 . . 1.520(2) yes
C12 C13 . . 1.512(2) yes
C13 C14 . . 1.454(2) yes
C13 O18 . . 1.219(2) yes
C1 H1 . . .956(9) ?
C3 H3A . . 1.003(11) ?
C3 H3B . . .997(11) ?
C5 H5A . . 1.006(10) ?
C5 H5B . . .981(11) ?
C7 H7 . . .988(10) ?
C8 H8 . . .962(9) ?
C9 H9A . . .984(13) ?
C9 H9B . . .950(14) ?
C10 H10A . . .942(13) ?
C10 H10B . . .971(13) ?
C11 H11A . . .934(13) ?
C11 H11B . . 1.046(13) ?
C12 H12A . . .942(12) ?
C12 H12B . . 1.013(11) ?
C14 H14 . . .934(10) ?
C15 H15A . . .997(13) ?
C15 H15B . . 1.008(12) ?
C15 H15C . . .959(13) ?
C16 H16A . . .980(12) ?
C16 H16B . . 1.015(13) ?
C16 H16C . . .997(13) ?