#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008835.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_2008835
loop_
_publ_author_name
'Thu\'ery, Pierre'
'Nierlich, Martine'
'Roux, Marie-Claude'
'Wartski, Lya'
_publ_section_title
;
(3S,4R)-4-Benzoyl-3-(2-methyl-2-propenyl)tetrahydrofuran-2-one
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C15 H16 O3'
_chemical_formula_weight         244.28
_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                90.00
_cell_angle_beta                 99.840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.665(2)
_cell_length_b                   9.365(5)
_cell_length_c                   16.429(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1314(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.235
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_database_code               2008835
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_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 0.0651(12) 0.0752(14) 0.0877(14) -0.0193(10) -0.0095(10) 0.0136(12)
O2 0.0554(11) 0.0888(15) 0.0833(14) 0.0137(10) -0.0167(10) -0.0024(12)
O3 0.092(2) 0.0696(13) 0.0623(12) 0.0259(11) -0.0190(10) -0.0232(11)
C2 0.0513(14) 0.063(2) 0.060(2) 0.0064(13) -0.0016(13) -0.0070(14)
C3 0.0492(14) 0.0493(14) 0.0456(13) 0.0029(11) -0.0010(11) -0.0019(11)
C4 0.0551(14) 0.0448(14) 0.0461(13) 0.0043(11) -0.0053(11) -0.0037(11)
C5 0.079(2) 0.071(2) 0.077(2) -0.016(2) -0.016(2) 0.021(2)
C6 0.068(2) 0.067(2) 0.0481(14) -0.0013(14) -0.0035(12) 0.0033(13)
C7 0.066(2) 0.080(2) 0.053(2) -0.008(2) 0.0053(13) 0.0102(14)
C8 0.072(2) 0.134(3) 0.079(2) -0.010(2) 0.019(2) -0.010(2)
C9 0.094(2) 0.078(2) 0.095(2) -0.022(2) 0.008(2) -0.004(2)
C10 0.0565(15) 0.0514(15) 0.0457(13) 0.0015(12) -0.0007(11) -0.0041(12)
C11 0.0482(13) 0.0461(13) 0.0444(13) -0.0016(11) 0.0028(10) 0.0017(11)
C12 0.061(2) 0.069(2) 0.056(2) 0.0111(14) -0.0049(13) -0.0069(14)
C13 0.077(2) 0.081(2) 0.079(2) 0.028(2) 0.002(2) -0.012(2)
C14 0.057(2) 0.089(2) 0.076(2) 0.020(2) -0.0020(15) 0.004(2)
C15 0.057(2) 0.077(2) 0.060(2) 0.0011(15) -0.0105(13) 0.0028(15)
C16 0.0564(15) 0.057(2) 0.057(2) -0.0025(12) -0.0035(12) -0.0035(12)
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 1.0875(2) 0.4663(2) 0.90581(13) 0.0786(7) Uani d . 1 . O
O2 1.1686(2) 0.2967(2) 0.99577(13) 0.0792(6) Uani d . 1 . O
O3 0.7049(2) 0.2718(2) 0.75908(12) 0.0782(7) Uani d . 1 . O
C2 1.0682(3) 0.3433(3) 0.9437(2) 0.0596(7) Uani d . 1 . C
C3 0.9071(3) 0.2831(2) 0.91341(14) 0.0491(6) Uani d . 1 . C
H3A 0.9148(3) 0.2121(2) 0.87048(14) 0.059 Uiso calc R 1 . H
C4 0.8184(3) 0.4121(2) 0.87314(15) 0.0503(6) Uani d . 1 . C
H4A 0.7731(3) 0.4655(2) 0.91463(15) 0.060 Uiso calc R 1 . H
C5 0.9485(4) 0.4985(3) 0.8464(2) 0.0792(9) Uani d . 1 . C
H5A 0.9627(4) 0.4715(3) 0.7911(2) 0.095 Uiso calc R 1 . H
H5B 0.9248(4) 0.5997(3) 0.8467(2) 0.095 Uiso calc R 1 . H
C6 0.8378(3) 0.2112(3) 0.9821(2) 0.0625(7) Uani d . 1 . C
H6A 0.9056(3) 0.1333(3) 1.0046(2) 0.075 Uiso calc R 1 . H
H6B 0.8344(3) 0.2797(3) 1.0261(2) 0.075 Uiso calc R 1 . H
C7 0.6759(3) 0.1542(3) 0.9531(2) 0.0669(8) Uani d . 1 . C
C8 0.5522(4) 0.2236(4) 0.9702(2) 0.0945(11) Uani d . 1 . C
H8A 0.4519(4) 0.1889(4) 0.9511(2) 0.113 Uiso calc R 1 . H
H8B 0.5655(4) 0.3069(4) 1.0014(2) 0.113 Uiso calc R 1 . H
C9 0.6637(4) 0.0209(3) 0.9038(2) 0.0901(10) Uani d . 1 . C
H9A 0.7667(4) -0.0115(3) 0.8987(2) 0.135 Uiso calc R 1 . H
H9B 0.6045(4) 0.0389(3) 0.8499(2) 0.135 Uiso calc R 1 . H
H9C 0.6120(4) -0.0511(3) 0.9309(2) 0.135 Uiso calc R 1 . H
C10 0.6909(3) 0.3770(3) 0.8001(2) 0.0523(6) Uani d . 1 . C
C11 0.5545(3) 0.4740(2) 0.77726(14) 0.0468(6) Uani d . 1 . C
C12 0.5270(3) 0.5902(3) 0.8241(2) 0.0638(7) Uani d . 1 . C
H12A 0.5950(3) 0.6111(3) 0.8729(2) 0.077 Uiso calc R 1 . H
C13 0.3971(4) 0.6760(3) 0.7983(2) 0.0806(9) Uani d . 1 . C
H13A 0.3777(4) 0.7540(3) 0.8301(2) 0.097 Uiso calc R 1 . H
C14 0.2973(3) 0.6465(4) 0.7262(2) 0.0756(9) Uani d . 1 . C
H14A 0.2101(3) 0.7040(4) 0.7095(2) 0.091 Uiso calc R 1 . H
C15 0.3255(3) 0.5326(3) 0.6786(2) 0.0669(8) Uani d . 1 . C
H15A 0.2584(3) 0.5135(3) 0.6293(2) 0.080 Uiso calc R 1 . H
C16 0.4527(3) 0.4468(3) 0.7037(2) 0.0583(7) Uani d . 1 . C
H16A 0.4712(3) 0.3694(3) 0.6713(2) 0.070 Uiso calc R 1 . H
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 . 1.333(3) ?
O1 C5 . 1.447(3) ?
O2 C2 . 1.194(3) ?
O3 C10 . 1.212(3) ?
C2 C3 . 1.509(3) ?
C3 C4 . 1.521(3) ?
C3 C6 . 1.522(3) ?
C4 C5 . 1.513(4) ?
C4 C10 . 1.521(3) ?
C6 C7 . 1.500(4) ?
C7 C8 . 1.324(4) ?
C7 C9 . 1.482(4) ?
C10 C11 . 1.487(3) ?
C11 C12 . 1.377(3) ?
C11 C16 . 1.393(3) ?
C12 C13 . 1.390(4) ?
C13 C14 . 1.370(4) ?
C14 C15 . 1.369(4) ?
C15 C16 . 1.369(4) ?