#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012959.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_2012959
loop_
_publ_author_name
'Ferreira, Vitor F.'
'Pinto, Antonio V.'
'Pinto, Maria C. R. F.'
'da Silva, Milton N.'
'Skakle, J. M. S.'
'de Souza, Maria C. B. V.'
'Wardell, Solange M. S. V.'
_publ_section_title
;
2,3-Dihydro-3,3-dimethylspiro[1H-4-oxanthracene-5,2'-oxiran]-10(5H)-one
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o560
_journal_page_last               o562
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C16 H16 O3'
_chemical_formula_sum            'C16 H16 O3'
_chemical_formula_weight         256.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.666(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2764(13)
_cell_length_b                   7.8543(9)
_cell_length_c                   13.6935(15)
_cell_measurement_temperature    292(2)
_cell_volume                     1293.1(2)
_diffrn_ambient_temperature      292(2)
_exptl_crystal_density_diffrn    1.316
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2012959
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'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
C1 0.91113(14) 0.7150(2) 0.32964(12) 0.0511(4) Uani d . 1 . . C
C2 1.02101(15) 0.6216(3) 0.34855(13) 0.0589(5) Uani d . 1 . . C
H2A 1.0752 0.6889 0.3228 0.071 Uiso calc R 1 . . H
H2B 1.0475 0.6091 0.4199 0.071 Uiso calc R 1 . . H
C3 1.01245(15) 0.4477(2) 0.30048(12) 0.0561(4) Uani d . 1 . . C
H3A 1.0864 0.4029 0.3019 0.067 Uiso calc R 1 . . H
H3B 0.9742 0.3704 0.3374 0.067 Uiso calc R 1 . . H
C4 0.95008(11) 0.45991(18) 0.19482(10) 0.0385(3) Uani d . 1 . . C
C5 0.96331(11) 0.32671(18) 0.12563(10) 0.0374(3) Uani d . 1 . . C
C6 0.89837(10) 0.33837(16) 0.02182(10) 0.0330(3) Uani d . 1 . . C
C7 0.90309(12) 0.20535(17) -0.04362(11) 0.0417(3) Uani d . 1 . . C
H7 0.9502 0.1137 -0.0233 0.050 Uiso calc R 1 . . H
C8 0.83876(15) 0.2076(2) -0.13830(12) 0.0512(4) Uani d . 1 . . C
H8 0.8432 0.1187 -0.1822 0.061 Uiso calc R 1 . . H
C9 0.76805(15) 0.3416(2) -0.16782(12) 0.0546(4) Uani d . 1 . . C
H9 0.7226 0.3414 -0.2310 0.065 Uiso calc R 1 . . H
C10 0.76406(13) 0.4762(2) -0.10435(11) 0.0472(4) Uani d . 1 . . C
H10 0.7170 0.5677 -0.1254 0.057 Uiso calc R 1 . . H
C11 0.83007(10) 0.47622(17) -0.00882(10) 0.0344(3) Uani d . 1 . . C
C12 0.82705(10) 0.61994(17) 0.05959(10) 0.0349(3) Uani d . 1 . . C
C13 0.88514(11) 0.59521(17) 0.16450(10) 0.0354(3) Uani d . 1 . . C
O1 0.86845(10) 0.72601(14) 0.22208(8) 0.0487(3) Uani d . 1 . . O
O2 0.72247(9) 0.70902(14) 0.04658(9) 0.0485(3) Uani d . 1 . . O
C14 0.81423(14) 0.79552(19) 0.02145(13) 0.0491(4) Uani d . 1 . . C
H14A 0.8483 0.8862 0.0653 0.059 Uiso calc R 1 . . H
H14B 0.8139 0.8135 -0.0487 0.059 Uiso calc R 1 . . H
O3 1.02461(10) 0.20459(16) 0.15111(9) 0.0580(3) Uani d . 1 . . O
C15 0.9240(2) 0.8984(3) 0.36169(19) 0.0861(7) Uani d . 1 . . C
H15A 0.9779 0.9525 0.3301 0.129 Uiso calc R 1 . . H
H15B 0.9484 0.9041 0.4328 0.129 Uiso calc R 1 . . H
H15C 0.8538 0.9556 0.3426 0.129 Uiso calc R 1 . . H
C16 0.82301(19) 0.6245(3) 0.37286(17) 0.0761(6) Uani d . 1 . . C
H16A 0.7538 0.6846 0.3546 0.114 Uiso calc R 1 . . H
H16B 0.8452 0.6210 0.4442 0.114 Uiso calc R 1 . . H
H16C 0.8141 0.5105 0.3472 0.114 Uiso calc R 1 . . H
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 0.0564(9) 0.0538(9) 0.0430(8) 0.0003(7) 0.0100(6) -0.0115(7)
C2 0.0527(9) 0.0731(12) 0.0464(9) 0.0015(9) -0.0009(7) -0.0129(8)
C3 0.0583(9) 0.0623(10) 0.0416(8) 0.0191(8) -0.0043(7) -0.0034(7)
C4 0.0372(6) 0.0395(7) 0.0368(7) 0.0057(5) 0.0029(5) -0.0001(5)
C5 0.0373(6) 0.0338(6) 0.0398(7) 0.0067(5) 0.0049(5) 0.0040(5)
C6 0.0348(5) 0.0269(5) 0.0375(6) -0.0004(4) 0.0074(5) 0.0029(4)
C7 0.0493(7) 0.0274(6) 0.0487(8) 0.0000(5) 0.0104(6) 0.0005(5)
C8 0.0679(10) 0.0365(7) 0.0475(8) -0.0087(7) 0.0078(7) -0.0073(6)
C9 0.0648(10) 0.0516(9) 0.0409(8) -0.0069(8) -0.0046(7) -0.0007(7)
C10 0.0503(7) 0.0425(8) 0.0439(8) 0.0045(6) -0.0022(6) 0.0052(6)
C11 0.0349(5) 0.0303(6) 0.0372(6) -0.0003(5) 0.0057(5) 0.0039(5)
C12 0.0349(5) 0.0295(6) 0.0406(7) 0.0055(5) 0.0081(5) 0.0050(5)
C13 0.0358(5) 0.0332(6) 0.0376(6) 0.0017(5) 0.0085(5) -0.0015(5)
O1 0.0584(6) 0.0420(6) 0.0451(6) 0.0113(5) 0.0092(5) -0.0072(4)
O2 0.0424(5) 0.0432(6) 0.0597(7) 0.0148(4) 0.0095(4) 0.0076(5)
C14 0.0605(9) 0.0328(7) 0.0563(9) 0.0089(6) 0.0170(7) 0.0084(6)
O3 0.0663(7) 0.0483(7) 0.0540(7) 0.0275(6) -0.0008(5) 0.0030(5)
C15 0.1047(18) 0.0669(14) 0.0820(15) 0.0018(13) 0.0072(13) -0.0355(12)
C16 0.0726(13) 0.0943(17) 0.0683(13) 0.0036(12) 0.0302(10) 0.0011(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 . 1.4627(19) yes
O2 C12 . 1.4412(15) yes
O2 C14 . 1.416(2) yes
O3 C5 . 1.2255(16) yes
C4 C13 . 1.3430(18) yes
C4 C5 . 1.443(2) yes
C5 C6 . 1.4854(18) yes
C6 C11 . 1.3817(17) yes
C11 C12 . 1.4721(19) yes
C12 C13 . 1.4818(18) yes
C1 C15 . 1.505(3) ?
C1 C2 . 1.511(2) ?
C1 C16 . 1.512(3) ?
C2 C3 . 1.510(3) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.4969(19) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C6 C7 . 1.3852(19) ?
C7 C8 . 1.375(2) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.372(2) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.376(2) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.3926(18) ?
C10 H10 . 0.9300 ?
C12 C14 . 1.4717(19) ?
C13 O1 . 1.3358(16) ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 H15A . 0.9600 ?
C15 H15B . 0.9600 ?
C15 H15C . 0.9600 ?
C16 H16A . 0.9600 ?
C16 H16B . 0.9600 ?
C16 H16C . 0.9600 ?