#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011837.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_2011837
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  493
_journal_page_last  494
_publ_section_title
;
3-Phenylfuro[3,2-c]chromen-4-one
;
loop_
_publ_author_name
  'Bruno, Giuseppe'
  "Nicol\'o, Francesco"
  'Rotondo, Archimede'
  'Foti, Francesco'
  'Risitano, Francesco'
  'Grassi, Giovanni'
  'Bilardo, Cristina'
_chemical_formula_moiety  'C17 H10 O3'
_chemical_formula_sum  'C17 H10 O3'
_chemical_formula_iupac  'C17 H10 O3'
_chemical_formula_weight  262.25
_symmetry_cell_setting  'Orthorhombic'
_symmetry_space_group_name_H-M  'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  '-x-1/2, y-1/2, z'
  'x, -y-1/2, z-1/2'
_cell_length_a  13.4239(11)
_cell_length_b  7.2198(5)
_cell_length_c  25.441(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2465.7(4)
_cell_formula_units_Z  8
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.413
_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  .41972(12)  .2889(2)  .03889(7)  .0585(5) Uani d . 1 . . O
  O2  .42723(14)  .2967(2)  .12534(7)  .0713(6) Uani d . 1 . . O
  O3  .33758(12)  -.2514(2)  .04435(7)  .0582(6) Uani d . 1 . . O
  C1  .36380(17)  -.0710(3)  .03828(10)  .0497(7) Uani d . 1 . . C
  C2  .36886(17)  .0195(4)  -.01134(10)  .0493(7) Uani d . 1 . . C
  C3  .34655(19)  -.0565(4)  -.06025(11)  .0600(7) Uani d . 1 . . C
  H3  .3255  -.1790  -.0627  .075 Uiso calc R 1 . . H
  C4  .3555(2)  .0489(5)  -.10464(11)  .0682(9) Uani d . 1 . . C
  H4  .3399  -.0019  -.1372  .075 Uiso calc R 1 . . H
  C5  .3879(2)  .2308(5)  -.10142(11)  .0682(9) Uani d . 1 . . C
  H5  .3952  .3005  -.1319  .075 Uiso calc R 1 . . H
  C6  .40919(19)  .3091(4)  -.05337(11)  .0631(8) Uani d . 1 . . C
  H6  .4302  .4316  -.0511  .075 Uiso calc R 1 . . H
  C7  .39899(18)  .2031(4)  -.00858(10)  .0520(7) Uani d . 1 . . C
  C8  .41059(19)  .2014(4)  .08789(11)  .0534(7) Uani d . 1 . . C
  C9  .38223(17)  .0095(3)  .08548(9)  .0453(6) Uani d . 1 . . C
  C10  .36474(17)  -.1291(3)  .12526(10)  .0481(7) Uani d . 1 . . C
  C11  .33999(18)  -.2824(4)  .09796(11)  .0572(7) Uani d . 1 . . C
  H11  .3261  -.3962  .1134  .075 Uiso calc R 1 . . H
  C12  .36939(19)  -.1200(3)  .18342(11)  .0515(7) Uani d . 1 . . C
  C13  .2975(2)  -.2103(4)  .21274(11)  .0651(8) Uani d . 1 . . C
  H13  .2447  -.2684  .1958  .075 Uiso calc R 1 . . H
  C14  .3032(2)  -.2150(4)  .26671(12)  .0759(9) Uani d . 1 . . C
  H14  .2548  -.2773  .2859  .075 Uiso calc R 1 . . H
  C15  .3800(2)  -.1283(4)  .29221(12)  .0726(9) Uani d . 1 . . C
  H15  .3839  -.1326  .3287  .075 Uiso calc R 1 . . H
  C16  .4511(2)  -.0349(4)  .26399(10)  .0689(8) Uani d . 1 . . C
  H16  .5030  .0249  .2813  .075 Uiso calc R 1 . . H
  C17  .4454(2)  -.0301(4)  .20961(10)  .0603(8) Uani d . 1 . . C
  H17  .4933  .0344  .1906  .075 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  .0695(13)  .0435(10)  .0625(12)  -.0040(10)  -.0072(10)  .0034(10)
  O2  .1025(16)  .0441(11)  .0674(12)  -.0056(11)  -.0169(11)  -.0090(10)
  O3  .0594(12)  .0458(11)  .0695(13)  -.0088(9)  -.0044(10)  -.0061(9)
  C1  .0393(14)  .0429(15)  .0668(18)  .0001(13)  -.0010(13)  -.0041(14)
  C2  .0369(14)  .0504(17)  .0605(17)  .0004(14)  -.0032(13)  -.0062(15)
  C3  .0513(17)  .0615(17)  .0671(18)  -.0002(15)  -.0039(14)  -.0086(16)
  C4  .0612(19)  .084(2)  .060(2)  .0061(18)  -.0046(15)  -.0052(18)
  C5  .064(2)  .080(2)  .0602(19)  .0113(19)  .0011(16)  .0107(17)
  C6  .0591(18)  .0563(17)  .074(2)  .0059(15)  -.0035(15)  .0087(17)
  C7  .0429(15)  .0507(17)  .0622(17)  .0061(15)  -.0050(13)  .0000(15)
  C8  .0518(16)  .0419(15)  .0666(18)  .0028(14)  -.0091(14)  .0016(15)
  C9  .0432(14)  .0358(14)  .0569(16)  .0014(13)  -.0035(12)  -.0025(13)
  C10  .0406(14)  .0409(15)  .0629(17)  .0011(13)  -.0013(13)  -.0026(14)
  C11  .0536(17)  .0479(16)  .070(2)  -.0069(14)  -.0028(14)  .0076(16)
  C12  .0500(16)  .0411(15)  .0634(17)  .0023(14)  -.0020(14)  .0045(13)
  C13  .0668(19)  .0557(18)  .073(2)  -.0092(16)  -.0018(16)  .0066(17)
  C14  .087(2)  .065(2)  .076(2)  -.0150(19)  .0092(19)  .0129(19)
  C15  .102(3)  .0542(19)  .0618(19)  .0040(19)  .0022(19)  .0020(16)
  C16  .074(2)  .063(2)  .070(2)  -.0028(18)  -.0106(17)  -.0048(17)
  C17  .0579(18)  .0555(17)  .0675(18)  -.0063(16)  -.0026(15)  -.0007(16)
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 C7 . 1.385(3) yes
  O1 C8 . 1.403(3) yes
  O2 C8 . 1.196(3) yes
  O3 C1 . 1.358(3) yes
  O3 C11 . 1.383(3) yes
  C1 C9 . 1.357(3) yes
  C1 C2 . 1.423(3) ?
  C2 C7 . 1.388(3) ?
  C2 C3 . 1.393(3) ?
  C3 C4 . 1.367(4) ?
  C4 C5 . 1.386(4) ?
  C5 C6 . 1.377(3) ?
  C6 C7 . 1.380(3) ?
  C8 C9 . 1.438(3) ?
  C9 C10 . 1.442(3) ?
  C10 C11 . 1.348(3) ?
  C10 C12 . 1.482(3) yes
  C12 C17 . 1.381(3) ?
  C12 C13 . 1.382(3) ?
  C13 C14 . 1.376(3) ?
  C14 C15 . 1.369(4) ?
  C15 C16 . 1.372(3) ?
  C16 C17 . 1.386(3) ?