#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/72/2007281.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_2007281
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  664
_journal_page_last  666
_publ_section_title
;
\D^4^-7,7-Ethylenedioxy-10-methyloctal-1-one
;
_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_
_publ_author_name
  'Branco, Marcelo Cardoso'
  'Rodrigues, Ana Maria Goncalves D.'
  'Gambardella, Maria Teresa do P.'
  'Muzzi, Rosana M.'
  'Ferraz, Helena M. C.'
_chemical_formula_moiety  'C13 H18 O3'
_chemical_formula_sum  'C13 H18 O3'
_chemical_formula_weight  222.27
_symmetry_cell_setting  monoclinic
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  13.3409(10)
_cell_length_b  5.8353(5)
_cell_length_c  15.0408(10)
_cell_angle_alpha  90.00
_cell_angle_beta  100.142(8)
_cell_angle_gamma  90.00
_cell_volume  1152.6(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.281
_exptl_crystal_density_meas  none
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .0530
_refine_ls_wR_factor_obs  .1389
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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  O1  -.1936(2)  -.1305(6)  .8185(2)  .0974(10) Uani d . 1 . O
  O2  .28923(13)  -.2190(3)  .93007(13)  .0553(6) Uani d . 1 . O
  O3  .18782(13)  .0925(3)  .89147(12)  .0517(5) Uani d . 1 . O
  C1  -.0264(2)  -.2658(4)  .8094(2)  .0389(6) Uani d . 1 . C
  C2  -.1312(2)  -.1679(5)  .7712(2)  .0543(7) Uani d . 1 . C
  C3  -.1569(2)  -.1543(6)  .6696(2)  .0721(10) Uani d . 1 . C
  H3A  -.1601(2)  -.3078(6)  .6445(2)  .086 Uiso calc R 1 . H
  H3B  -.2234(2)  -.0841(6)  .6520(2)  .086 Uiso calc R 1 . H
  C4  -.0787(2)  -.0163(5)  .6318(2)  .0640(9) Uani d . 1 . C
  H4A  -.0845(2)  -.0495(5)  .5679(2)  .077 Uiso calc R 1 . H
  H4B  -.0926(2)  .1455(5)  .6380(2)  .077 Uiso calc R 1 . H
  C5  .0270(2)  -.0661(5)  .6780(2)  .0527(7) Uani d . 1 . C
  H5  .0800(2)  -.0113(5)  .6512(2)  .063 Uiso calc R 1 . H
  C6  .0515(2)  -.1825(4)  .7545(2)  .0399(6) Uani d . 1 . C
  C7  .1606(2)  -.2350(5)  .7948(2)  .0467(7) Uani d . 1 . C
  H7A  .2052(2)  -.1624(5)  .7588(2)  .056 Uiso calc R 1 . H
  H7B  .1716(2)  -.3992(5)  .7932(2)  .056 Uiso calc R 1 . H
  C8  .1879(2)  -.1515(4)  .8917(2)  .0403(6) Uani d . 1 . C
  C9  .3486(2)  -.0182(5)  .9494(2)  .0594(8) Uani d . 1 . C
  H9A  .3856(2)  .0165(5)  .9010(2)  .071 Uiso calc R 1 . H
  H9B  .3968(2)  -.0344(5) 1.0054(2)  .071 Uiso calc R 1 . H
  C10  .2714(2)  .1637(5)  .9574(2)  .0553(8) Uani d . 1 . C
  H10A  .2539(2)  .1660(5) 1.0173(2)  .066 Uiso calc R 1 . H
  H10B  .2955(2)  .3141(5)  .9435(2)  .066 Uiso calc R 1 . H
  C11  .1146(2)  -.2443(5)  .9489(2)  .0446(6) Uani d . 1 . C
  H11A  .1309(2)  -.1802(5) 1.0093(2)  .054 Uiso calc R 1 . H
  H11B  .1217(2)  -.4094(5)  .9538(2)  .054 Uiso calc R 1 . H
  C12  .0053(2)  -.1842(5)  .9077(2)  .0420(6) Uani d . 1 . C
  H12A  -.0030(2)  -.0193(5)  .9096(2)  .050 Uiso calc R 1 . H
  H12B  -.0400(2)  -.2524(5)  .9441(2)  .050 Uiso calc R 1 . H
  C13  -.0355(2)  -.5293(5)  .8064(2)  .0616(8) Uani d . 1 . C
  H13A  -.0802(12)  -.5783(5)  .8463(10)  .092 Uiso calc R 1 . H
  H13B  .0306(3)  -.5962(5)  .8253(13)  .092 Uiso calc R 1 . H
  H13C  -.0625(14)  -.5774(5)  .7459(3)  .092 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
  O1  .0593(14)  .154(3)  .081(2)  .041(2)  .0171(12)  .013(2)
  O2  .0409(10)  .0489(12)  .0709(13)  .0062(9)  -.0041(9)  .0057(10)
  O3  .0485(11)  .0388(11)  .0611(12)  .0002(9)  -.0088(8)  .0003(9)
  C1  .0375(13)  .0368(14)  .0414(13)  -.0005(11)  .0039(10)  -.0077(11)
  C2  .042(2)  .063(2)  .056(2)  .0044(14)  .0040(13)  -.0123(14)
  C3  .059(2)  .089(3)  .057(2)  .012(2)  -.0193(14)  -.017(2)
  C4  .084(2)  .054(2)  .045(2)  .008(2)  -.0117(15)  -.0070(13)
  C5  .068(2)  .053(2)  .0386(14)  -.0031(15)  .0116(12)  -.0057(13)
  C6  .0449(14)  .0400(15)  .0352(13)  .0035(11)  .0080(10)  -.0090(11)
  C7  .0439(15)  .053(2)  .0450(15)  .0019(13)  .0133(12)  -.0041(13)
  C8  .0362(13)  .0346(14)  .0475(14)  .0067(11)  -.0002(10)  -.0016(11)
  C9  .045(2)  .062(2)  .068(2)  -.0099(14)  .0001(13)  .0155(15)
  C10  .052(2)  .054(2)  .054(2)  -.0117(14)  -.0055(13)  .0032(14)
  C11  .0516(15)  .046(2)  .0347(12)  .0086(13)  .0035(11)  .0037(12)
  C12  .0420(14)  .046(2)  .0391(13)  -.0007(12)  .0106(10)  -.0005(11)
  C13  .059(2)  .039(2)  .085(2)  -.0046(14)  .006(2)  -.0116(15)
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 C2 . 1.206(3) y
  O2 C9 . 1.416(3) y
  O2 C8 . 1.429(3) y
  O3 C10 . 1.417(3) y
  O3 C8 . 1.424(3) y
  C1 C6 . 1.517(3) y
  C1 C2 . 1.525(4) y
  C1 C12 . 1.540(3) y
  C1 C13 . 1.542(4) y
  C2 C3 . 1.509(4) y
  C3 C4 . 1.506(5) y
  C4 C5 . 1.486(4) y
  C5 C6 . 1.327(4) y
  C6 C7 . 1.507(3) y
  C7 C8 . 1.519(3) y
  C8 C11 . 1.511(3) y
  C9 C10 . 1.499(4) y
  C11 C12 . 1.522(3) y
_cod_database_code 2007281