#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007340.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_2007340
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  849
_journal_page_last  851
_publ_section_title
;
Ethyl 3,3-Dimethyl-2-(1-oxo-3-phenylinden-2-yl)acrylate
;
loop_
_publ_author_name
  'Kaftory, Menahem'
  'Goldberg, Yulia'
  'Goldberg, Stephen, Z.'
  'Botoshansky, Mark '
_chemical_name_common  'FULGID-4'
_chemical_formula_moiety  'C22 H20 O3'
_chemical_formula_sum  'C22 H20 O3'
_chemical_formula_weight  332.38
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P n a 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  'x+1/2, -y+1/2, z'
  '-x+1/2, y+1/2, z+1/2'
_cell_length_a  7.393(2)
_cell_length_b  13.069(4)
_cell_length_c  17.855(5)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1725.1(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  120(2)
_exptl_crystal_density_diffrn  1.280
_diffrn_ambient_temperature  120(2)
_refine_ls_R_factor_obs  .063
_refine_ls_wR_factor_obs  .149
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
  C1  -.0402(4)  .0608(2)  .3666(2)  .0228(7) Uani d . 1 . C
  C2  -.0848(4)  .0609(2)  .4400(2)  .0201(6) Uani d . 1 . C
  C3  -.0822(4)  .1675(2)  .4690(2)  .0213(6) Uani d . 1 . C
  C4  -.0337(4)  .2334(2)  .4106(2)  .0226(7) Uani d . 1 . C
  C5  -.0024(5)  .1681(3)  .3427(2)  .0255(7) Uani d . 1 . C
  C6  -.1293(5)  .2068(3)  .5382(2)  .0247(7) Uani d . 1 . C
  C7  -.1254(5)  .3128(3)  .5477(2)  .0280(7) Uani d . 1 . C
  C8  -.0747(4)  .3772(3)  .4903(2)  .0260(7) Uani d . 1 . C
  C9  -.0273(4)  .3376(3)  .4197(2)  .0256(7) Uani d . 1 . C
  C10  -.1372(4)  -.0265(2)  .4873(2)  .0209(6) Uani d . 1 . C
  C11  -.0544(5)  -.0425(3)  .5565(2)  .0267(7) Uani d . 1 . C
  C12  -.1090(5)  -.1228(3)  .6021(2)  .0333(8) Uani d . 1 . C
  C13  -.2480(6)  -.1863(3)  .5803(2)  .0346(9) Uani d . 1 . C
  C14  -.3323(5)  -.1714(3)  .5118(2)  .0336(8) Uani d . 1 . C
  C15  -.2766(5)  -.0922(3)  .4649(2)  .0270(7) Uani d . 1 . C
  C16  -.0292(5)  -.0282(3)  .3144(2)  .0242(7) Uani d . 1 . C
  C17  .0874(5)  -.1053(3)  .3233(2)  .0260(7) Uani d . 1 . C
  C18  .2254(6)  -.1050(3)  .3844(2)  .0351(8) Uani d . 1 . C
  C19  .0960(6)  -.1993(3)  .2750(2)  .0362(9) Uani d . 1 . C
  C20  -.1581(4)  -.0238(3)  .2499(2)  .0256(7) Uani d . 1 . C
  C21  -.4154(6)  .0607(3)  .2007(2)  .0371(9) Uani d . 1 . C
  C22  -.5616(5)  -.0152(4)  .2045(3)  .0438(10) Uani d . 1 . C
  O1  .0468(4)  .1959(2)  .28097(13)  .0366(7) Uani d . 1 . O
  O2  -.2866(4)  .0455(2)  .26198(14)  .0336(6) Uani d . 1 . O
  O3  -.1476(4)  -.0741(2)  .19337(14)  .0370(6) Uani d . 1 . O
  H6  -.168(4)  .170(3)  .5736(18)  .008(7) Uiso d . 1 . H
  H7  -.158(6)  .342(3)  .592(3)  .037(11) Uiso d . 1 . H
  H8  -.075(5)  .449(3)  .496(2)  .026(9) Uiso d . 1 . H
  H9  -.001(5)  .380(3)  .376(2)  .021(9) Uiso d . 1 . H
  H11  .037(6)  .008(3)  .571(2)  .024(9) Uiso d . 1 . H
  H12  -.055(6)  -.137(3)  .647(2)  .034(11) Uiso d . 1 . H
  H13  -.293(6)  -.236(3)  .612(2)  .034(10) Uiso d . 1 . H
  H14  -.440(6)  -.221(3)  .499(2)  .037(11) Uiso d . 1 . H
  H15  -.338(5)  -.085(3)  .417(2)  .025(9) Uiso d . 1 . H
  H181  .339(6)  -.132(3)  .365(2)  .034(10) Uiso d . 1 . H
  H182  .258(6)  -.041(3)  .403(2)  .036(11) Uiso d . 1 . H
  H183  .186(9)  -.156(5)  .425(4)  .09(2)  Uiso d . 1 . H
  H191  .193(6)  -.187(3)  .238(2)  .036(11) Uiso d . 1 . H
  H192  -.005(7)  -.215(3)  .251(2)  .040(12) Uiso d . 1 . H
  H193  .142(7)  -.265(4)  .308(3)  .061(15) Uiso d . 1 . H
  H211  -.338(7)  .062(4)  .149(3)  .059(15) Uiso d . 1 . H
  H212  -.453(6)  .132(4)  .204(3)  .045(12) Uiso d . 1 . H
  H221  -.514(5)  -.089(3)  .202(2)  .029(10) Uiso d . 1 . H
  H222  -.651(11)  .007(5)  .256(5)  .12(3)  Uiso d . 1 . H
  H223  -.632(9)  -.001(5)  .157(4)  .082(19) 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
  C1  .023(2)  .025(2)  .0197(14)  -.0025(13)  -.0044(13)  -.0021(13)
  C2  .0160(13)  .024(2)  .0197(14)  -.0005(12)  -.0047(11)  -.0024(12)
  C3  .0159(13)  .029(2)  .0195(14)  -.0010(12)  -.0053(12)  .0002(12)
  C4  .0188(14)  .030(2)  .0192(14)  .0000(13)  -.0014(12)  -.0011(13)
  C5  .029(2)  .026(2)  .0214(15)  .0000(14)  -.0022(13)  -.0038(13)
  C6  .021(2)  .032(2)  .021(2)  -.0002(14)  .0008(12)  .0011(15)
  C7  .019(2)  .041(2)  .024(2)  .0026(15)  .0001(13)  -.0073(15)
  C8  .022(2)  .025(2)  .031(2)  .0002(13)  -.0033(14)  -.0029(14)
  C9  .023(2)  .031(2)  .022(2)  -.0022(14)  -.0024(13)  -.0007(14)
  C10  .0210(14)  .0234(15)  .0183(13)  .0037(12)  .0026(12)  -.0021(12)
  C11  .026(2)  .031(2)  .023(2)  .0054(15)  .0024(13)  -.0010(14)
  C12  .040(2)  .037(2)  .023(2)  .007(2)  .003(2)  .0046(15)
  C13  .041(2)  .024(2)  .038(2)  .004(2)  .017(2)  .0079(15)
  C14  .030(2)  .028(2)  .042(2)  -.004(2)  .012(2)  .001(2)
  C15  .025(2)  .031(2)  .025(2)  -.0011(14)  .0033(14)  -.0030(14)
  C16  .025(2)  .028(2)  .0191(15)  -.0071(14)  .0029(13)  -.0017(13)
  C17  .024(2)  .027(2)  .027(2)  -.0038(13)  .0044(13)  -.0020(14)
  C18  .031(2)  .039(2)  .035(2)  .004(2)  .000(2)  -.005(2)
  C19  .033(2)  .036(2)  .040(2)  -.002(2)  .001(2)  -.009(2)
  C20  .027(2)  .032(2)  .018(2)  -.0071(14)  .0011(13)  -.0015(13)
  C21  .044(2)  .038(2)  .029(2)  .005(2)  -.017(2)  .002(2)
  C22  .032(2)  .049(2)  .051(2)  .004(2)  -.007(2)  .008(2)
  O1  .055(2)  .0362(14)  .0190(11)  -.0089(13)  .0089(12)  -.0011(10)
  O2  .0368(13)  .0378(14)  .0263(12)  .0108(12)  -.0121(11)  -.0060(10)
  O3  .0370(14)  .050(2)  .0236(12)  -.0057(12)  .0002(11)  -.0122(11)
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
  C1 C2 . 1.352(4) ?
  C1 C5 . 1.492(5) ?
  C1 C16 . 1.493(4) ?
  C2 C10 . 1.473(4) ?
  C2 C3 . 1.487(4) ?
  C3 C6 . 1.383(5) ?
  C3 C4 . 1.398(4) ?
  C4 C9 . 1.373(5) ?
  C4 C5 . 1.500(4) ?
  C5 O1 . 1.216(4) ?
  C6 C7 . 1.395(5) ?
  C6 H6 .  .84(3) ?
  C7 C8 . 1.379(5) ?
  C7 H7 .  .91(5) ?
  C8 C9 . 1.407(5) ?
  C8 H8 .  .94(4) ?
  C9 H9 .  .97(4) ?
  C10 C11 . 1.395(5) ?
  C10 C15 . 1.399(5) ?
  C11 C12 . 1.388(5) ?
  C11 H11 .  .98(4) ?
  C12 C13 . 1.377(6) ?
  C12 H12 .  .92(4) ?
  C13 C14 . 1.386(6) ?
  C13 H13 .  .92(4) ?
  C14 C15 . 1.395(5) ?
  C14 H14 . 1.05(4) ?
  C15 H15 .  .98(4) ?
  C16 C17 . 1.335(5) ?
  C16 C20 . 1.496(5) ?
  C17 C18 . 1.493(5) ?
  C17 C19 . 1.502(5) ?
  C18 H181 .  .97(4) ?
  C18 H182 .  .93(4) ?
  C18 H183 . 1.03(7) ?
  C19 H191 .  .99(4) ?
  C19 H192 .  .89(5) ?
  C19 H193 . 1.10(5) ?
  C20 O3 . 1.208(4) ?
  C20 O2 . 1.330(4) ?
  C21 O2 . 1.463(4) ?
  C21 C22 . 1.469(6) ?
  C21 H211 . 1.08(5) ?
  C21 H212 .  .97(5) ?
  C22 H221 . 1.03(4) ?
  C22 H222 . 1.17(9) ?
  C22 H223 . 1.02(7) ?