#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008263.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_2008263
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  387
_journal_page_last  389
_publ_section_title
;
(3R)-4,4-dimethyl-2-oxotetrahydrofuran-3-yl
  2(S)-7-methoxy-2,3-dihydro-1,4-benzodioxine-2-carboxylate
;
loop_
_publ_author_name
  'Mostafa Khouili'
  'M. Dolors Pujol'
  'Xavier Solans'
  'Merc\`e Font-Bardia'
  'Abdelaman Souizi'
  'Gerard Coudert'
  'Gerald Guillaumet'
_chemical_formula_moiety  'C16 H18 O7'
_chemical_formula_sum  'C16 H18 O7'
_chemical_formula_weight  322.30
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
_cell_length_a  10.313(4)
_cell_length_b  11.871(2)
_cell_length_c  12.713(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1556.4(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.375
_diffrn_ambient_temperature  298(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
  O1 0.01888(18) 0.76079(14) 0.84353(12) 0.0504(4) Uani d . 1 . . O
  O2 0.03067(19) 0.71737(15) 1.06368(12) 0.0522(4) Uani d . 1 . . O
  O3 0.19690(17) 0.91046(17) 0.92167(15) 0.0569(4) Uani d . 1 . . O
  O4 0.03727(16) 1.00746(13) 1.00148(14) 0.0485(4) Uani d . 1 . . O
  O5 0.0939(2) 1.25868(15) 1.12971(18) 0.0665(6) Uani d . 1 . . O
  O6 -0.0365(2) 1.23275(18) 0.9925(2) 0.0742(6) Uani d . 1 . . O
  O7 0.2273(2) 0.41840(16) 0.76954(13) 0.0557(5) Uani d . 1 . . O
  C1 -0.0233(2) 0.8401(2) 0.91994(18) 0.0472(5) Uani d . 1 . . C
  C2 0.07569(19) 0.66511(17) 0.88317(16) 0.0390(4) Uani d . 1 . . C
  C3 0.1249(2) 0.58805(18) 0.81155(15) 0.0401(4) Uani d . 1 . . C
  C4 0.1817(2) 0.48880(18) 0.84652(17) 0.0421(4) Uani d . 1 . . C
  C5 0.1914(2) 0.4677(2) 0.95478(19) 0.0481(5) Uani d . 1 . . C
  C6 0.1397(2) 0.5443(2) 1.02530(16) 0.0477(5) Uani d . 1 . . C
  C7 0.0821(2) 0.64278(18) 0.99106(16) 0.0420(4) Uani d . 1 . . C
  C8 -0.0718(2) 0.7823(2) 1.0189(2) 0.0537(6) Uani d . 1 . . C
  H8 -0.1012 0.8382 1.0691 0.043(7) Uiso calc R 1 . . H
  H8A -0.1444 0.7336 1.0019 0.091(12) Uiso calc R 1 . . H
  C9 0.0854(2) 0.92122(18) 0.94603(16) 0.0414(4) Uani d . 1 . . C
  C10 0.1257(2) 1.09090(19) 1.03833(18) 0.0444(4) Uani d . 1 . . C
  C11 0.0506(2) 1.20083(19) 1.0478(2) 0.0526(5) Uani d . 1 . . C
  C12 0.1985(3) 1.1962(2) 1.1815(3) 0.0620(7) Uani d . 1 . . C
  C13 0.1795(2) 1.07257(19) 1.14972(18) 0.0444(4) Uani d . 1 . . C
  C14 0.0811(3) 1.0156(3) 1.2206(2) 0.0593(6) Uani d . 1 . . C
  H14 0.0010 1.0567 1.2185 0.070(11) Uiso calc R 1 . . H
  H14A 0.1134 1.0142 1.2914 0.074(10) Uiso calc R 1 . . H
  H14B 0.0667 0.9399 1.1967 0.074(10) Uiso calc R 1 . . H
  C15 0.3086(3) 1.0100(3) 1.1503(3) 0.0693(8) Uani d . 1 . . C
  C16 0.2464(3) 0.3035(2) 0.7950(3) 0.0601(6) Uani d . 1 . . C
  H1 -0.094(3) 0.880(3) 0.890(3) 0.058(9) Uiso d . 1 . . H
  H3 0.121(3) 0.605(2) 0.738(3) 0.055(8) Uiso d . 1 . . H
  H5 0.230(3) 0.397(2) 0.978(2) 0.048(7) Uiso d . 1 . . H
  H6 0.153(4) 0.519(3) 1.100(3) 0.071(10) Uiso d . 1 . . H
  H10 0.193(3) 1.099(2) 0.981(2) 0.053(8) Uiso d . 1 . . H
  H12 0.186(3) 1.220(3) 1.255(2) 0.055(8) Uiso d . 1 . . H
  H12A 0.282(5) 1.225(5) 1.147(4) 0.107(16) Uiso d . 1 . . H
  H15 0.355(5) 1.011(4) 1.223(4) 0.099(14) Uiso d . 1 . . H
  H15A 0.305(5) 0.926(4) 1.128(4) 0.109(15) Uiso d . 1 . . H
  H15B 0.372(4) 1.040(3) 1.094(3) 0.076(11) Uiso d . 1 . . H
  H16 0.271(4) 0.267(3) 0.733(3) 0.064(9) Uiso d . 1 . . H
  H16A 0.157(4) 0.269(3) 0.832(3) 0.061(9) Uiso d . 1 . . H
  H16B 0.311(3) 0.289(3) 0.849(3) 0.062(9) Uiso d . 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 0.0605(9) 0.0500(8) 0.0407(7) 0.0046(7) -0.0132(7) -0.0052(6)
  O2 0.0585(9) 0.0588(9) 0.0393(7) -0.0025(8) 0.0072(7) -0.0045(6)
  O3 0.0426(8) 0.0671(10) 0.0609(9) -0.0019(8) 0.0113(7) -0.0127(9)
  O4 0.0375(6) 0.0546(8) 0.0535(8) -0.0046(6) 0.0018(7) -0.0129(7)
  O5 0.0803(13) 0.0451(8) 0.0740(12) 0.0021(9) 0.0042(11) -0.0086(8)
  O6 0.0701(12) 0.0681(11) 0.0844(13) 0.0072(11) -0.0079(13) 0.0198(11)
  O7 0.0644(11) 0.0532(9) 0.0495(8) 0.0023(8) 0.0105(8) -0.0046(7)
  C1 0.0406(9) 0.0517(10) 0.0493(11) 0.0030(8) -0.0092(9) -0.0077(9)
  C2 0.0361(8) 0.0448(9) 0.0361(8) -0.0060(7) -0.0039(7) -0.0005(7)
  C3 0.0413(9) 0.0458(9) 0.0331(8) -0.0086(8) -0.0031(7) -0.0002(7)
  C4 0.0373(9) 0.0482(10) 0.0407(9) -0.0065(8) 0.0025(8) -0.0013(8)
  C5 0.0466(11) 0.0529(11) 0.0448(10) -0.0017(9) -0.0035(9) 0.0066(9)
  C6 0.0494(11) 0.0577(11) 0.0359(9) -0.0054(10) -0.0006(9) 0.0055(8)
  C7 0.0389(9) 0.0514(10) 0.0357(8) -0.0080(8) 0.0005(8) -0.0020(8)
  C8 0.0392(9) 0.0570(12) 0.0649(14) -0.0060(9) 0.0056(10) -0.0101(11)
  C9 0.0411(9) 0.0470(9) 0.0362(8) 0.0010(8) -0.0023(8) -0.0005(8)
  C10 0.0373(9) 0.0484(9) 0.0475(10) -0.0065(8) 0.0056(8) -0.0051(9)
  C11 0.0517(12) 0.0470(10) 0.0593(13) -0.0013(10) 0.0077(11) 0.0090(10)
  C12 0.0645(15) 0.0571(14) 0.0645(15) -0.0059(12) -0.0049(14) -0.0153(12)
  C13 0.0355(9) 0.0497(10) 0.0480(10) 0.0009(8) 0.0011(8) -0.0070(9)
  C14 0.0529(13) 0.0736(15) 0.0514(12) -0.0033(12) 0.0036(10) 0.0120(12)
  C15 0.0441(12) 0.094(2) 0.0695(16) 0.0198(14) -0.0093(13) -0.0177(17)
  C16 0.0607(14) 0.0557(13) 0.0640(15) 0.0071(12) -0.0099(13) -0.0047(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 C2 . 1.374(3) yes
  O1 C1 . 1.421(3) yes
  O2 C7 . 1.385(3) yes
  O2 C8 . 1.426(3) yes
  O3 C9 . 1.198(3) ?
  O4 C9 . 1.338(2) ?
  O4 C10 . 1.426(3) ?
  O5 C11 . 1.325(3) yes
  O5 C12 . 1.465(4) yes
  O6 C11 . 1.203(3) ?
  O7 C4 . 1.370(3) ?
  O7 C16 . 1.416(4) ?
  C1 C9 . 1.514(3) yes
  C1 C8 . 1.518(4) ?
  C1 H1 . 0.95(3) ?
  C2 C3 . 1.387(3) ?
  C2 C7 . 1.399(3) ?
  C3 C4 . 1.389(3) ?
  C3 H3 . 0.95(3) ?
  C4 C5 . 1.402(3) ?
  C5 C6 . 1.384(4) ?
  C5 H5 . 0.97(3) ?
  C6 C7 . 1.382(3) ?
  C6 H6 . 1.00(4) ?
  C8 H8 . 0.9700 ?
  C8 H8A . 0.9700 ?
  C10 C11 . 1.522(3) ?
  C10 C13 . 1.536(3) ?
  C10 H10 . 1.01(3) ?
  C12 C13 . 1.534(4) ?
  C12 H12 . 0.98(3) ?
  C12 H12A . 1.03(6) ?
  C13 C14 . 1.516(3) ?
  C13 C15 . 1.524(3) ?
  C14 H14 . 0.9600 ?
  C14 H14A . 0.9600 ?
  C14 H14B . 0.9600 ?
  C15 H15 . 1.04(5) ?
  C15 H15A . 1.04(5) ?
  C15 H15B . 1.03(4) ?
  C16 H16 . 0.94(3) ?
  C16 H16A . 1.12(4) ?
  C16 H16B . 0.97(4) ?