#------------------------------------------------------------------------------
#$Date: 2008-04-05 09:13:02 +0100 (Sat, 05 Apr 2008) $
#$Revision: 340 $
#$URL: svn://www.crystallography.net/cod/cif/2/2101083.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101083
loop_
_publ_author_name
'Mori, Y.'
'Maeda, K.'
_publ_section_title
;
 Structures and photochemical reactions of
 1-(9-anthryl)-2-aroylethylenes: competing <i>cis</i>--<i>trans</i>
 isomerization and skeletal rearrangement
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              106
_journal_page_last               112
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C25 H18 O'
_chemical_formula_weight         334.39
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 96.76(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.106(4)
_cell_length_b                   25.977(9)
_cell_length_c                   7.478(2)
_cell_volume                     1756.6(11)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71068
_exptl_absorpt_coefficient_mu    0.070
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_F_000             704
_[local]_cod_data_source_file    as0644.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C(1) .4624(7) .2018(2) .1685(10)
C(2) .3851(8) .1882(3) .0147(11)
C(3) .4537(8) .1621(3) -.1174(9)
C(4) .6001(7) .1502(2) -.0926(8)
C(5) .6892(6) .1624(2) .0713(7)
C(6) .8409(6) .1511(2) .1047(6)
C(7) .9228(6) .1668(2) .2665(7)
C(8) 1.0771(7) .1573(2) .3039(8)
C(9) 1.1574(9) .1760(3) .4532(9)
C(10) 1.0871(9) .2053(3) .5816(9)
C(11) .9406(9) .2124(2) .5567(8)
C(12) .8511(7) .1941(2) .3974(7)
C(13) .7006(7) .2041(2) .3642(8)
C(14) .6176(6) .1893(2) .2051(7)
C(15) .9209(6) .1288(2) -.0383(7)
C(16) .9064(6) .0821(2) -.1120(6)
C(17) .8064(6) .0424(2) -.0521(7)
C(18) .7384(6) .0061(2) -.1914(7)
C(19) .6381(8) -.0308(2) -.1441(9)
C(20) .5690(8) -.0636(2) -.2693(11)
C(21) .5969(8) -.0596(3) -.4484(11)
C(22) .6942(8) -.0232(3) -.4971(8)
C(23) .7663(6) .0103(2) -.3720(7)
C(24) .8671(7) .0512(2) -.4275(8)
C(25) .9828(7) .0664(3) -.2723(8)
O .7815(5) .0394(2) .1042(5)
H(1) .422(6) .223(2) .266(7)
H(2) .282(8) .195(3) -.008(10)
H(3) .397(5) .146(2) -.212(7)
H(4) .636(6) .132(2) -.198(7)
H(8) 1.133(6) .138(2) .220(8)
H(9) 1.251(7) .167(2) .485(9)
H(10) 1.157(6) .215(2) .691(8)
H(11) .868(7) .228(2) .635(8)
H(13) .660(6) .222(2) .451(8)
H(15) .995(7) .150(2) -.088(8)
H(19) .616(6) -.036(2) -.031(8)
H(20) .505(7) -.090(2) -.240(8)
H(21) .544(7) -.078(2) -.547(8)
H(22) .693(7) -.025(3) -.617(10)
H(241) .807(5) .083(2) -.462(6)
H(242) .932(6) .037(2) -.530(8)
H(251) 1.042(5) .037(2) -.245(6)
H(252) 1.040(5) .095(2) -.298(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) C(2) 1.324(11)
C(1) C(14) 1.445(9)
C(2) C(3) 1.403(11)
C(3) C(4) 1.360(9)
C(4) C(5) 1.424(9)
C(5) C(6) 1.406(8)
C(5) C(14) 1.437(8)
C(6) C(7) 1.405(7)
C(6) C(15) 1.481(8)
C(7) C(8) 1.421(8)
C(7) C(12) 1.428(8)
C(8) C(9) 1.350(10)
C(9) C(10) 1.435(11)
C(10) C(11) 1.338(11)
C(11) C(12) 1.443(10)
C(1) H(1) 1.02(5)
C(2) H(2) 0.95(8)
C(3) H(3) 0.92(5)
C(4) H(4) 1.00(5)
C(8) H(8) 0.99(6)
C(9) H(9) 0.89(7)
C(10) H(10) 1.00(6)
C(11) H(11) 1.01(6)
C(13) H(13) 0.91(6)
C(12) C(13) 1.388(9)
C(13) C(14) 1.387(9)
C(15) C(16) 1.334(8)
C(16) C(17) 1.479(7)
C(16) C(25) 1.511(8)
C(17) C(18) 1.485(8)
C(17) O 1.219(7)
C(18) C(19) 1.379(9)
C(18) C(23) 1.407(8)
C(19) C(20) 1.365(11)
C(20) C(21) 1.397(12)
C(21) C(22) 1.374(11)
C(22) C(23) 1.385(9)
C(23) C(24) 1.494(8)
C(24) C(25) 1.525(9)
C(15) H(15) 0.97(6)
C(19) H(19) 0.91(6)
C(20) H(20) 0.95(6)
C(21) H(21) 0.95(6)
C(22) H(22) 0.90(7)
C(24) H(241) 1.02(5)
C(24) H(242) 1.09(6)
C(25) H(251) 0.94(5)
C(25) H(252) 0.94(5)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(2) C(1) C(14) 120.8(7)
C(1) C(2) C(3) 120.3(7)
C(2) C(3) C(4) 121.6(7)
C(3) C(4) C(5) 121.1(6)
C(4) C(5) C(6) 123.7(5)
C(4) C(5) C(14) 116.7(5)
C(6) C(5) C(14) 119.6(5)
C(5) C(6) C(7) 120.2(5)
C(5) C(6) C(15) 120.7(5)
C(7) C(6) C(15) 118.6(5)
C(6) C(7) C(8) 122.1(5)
C(6) C(7) C(12) 119.7(5)
C(8) C(7) C(12) 118.2(5)
C(7) C(8) C(9) 121.8(6)
C(8) C(9) C(10) 120.2(7)
C(9) C(10) C(11) 119.8(8)
C(10) C(11) C(12) 121.7(7)
C(7) C(12) C(11) 118.1(6)
C(7) C(12) C(13) 119.5(6)
C(11) C(12) C(13) 122.4(6)
C(12) C(13) C(14) 121.9(6)
C(1) C(14) C(5) 119.4(5)
C(2) C(1) H(1) 125.(3)
C(14) C(1) H(1) 114.(3)
C(1) C(2) H(2) 121.(5)
C(3) C(2) H(2) 118.(5)
C(2) C(3) H(3) 120.(3)
C(4) C(3) H(3) 117.(3)
C(3) C(4) H(4) 114.(3)
C(5) C(4) H(4) 125.(3)
C(7) C(8) H(8) 123.(3)
C(9) C(8) H(8) 116.(3)
C(8) C(9) H(9) 122.(4)
C(10) C(9) H(9) 117.(4)
C(9) C(10) H(10) 113.(4)
C(11) C(10) H(10) 127.(4)
C(10) C(11) H(11) 133.(4)
C(12) C(11) H(11) 105.(3)
C(12) C(13) H(13) 116.(4)
C(14) C(13) H(13) 122.(4)
C(6) C(15) H(15) 119.(4)
C(1) C(14) C(13) 121.5(6)
C(5) C(14) C(13) 119.1(5)
C(6) C(15) C(16) 128.3(5)
C(15) C(16) C(17) 123.0(5)
C(15) C(16) C(25) 122.7(5)
C(17) C(16) C(25) 114.2(5)
C(16) C(17) C(18) 116.8(5)
C(16) C(17) O 121.7(5)
C(18) C(17) O 121.5(5)
C(17) C(18) C(19) 119.2(5)
C(17) C(18) C(23) 121.1(5)
C(19) C(18) C(23) 119.6(5)
C(18) C(19) C(20) 121.2(7)
C(19) C(20) C(21) 119.3(7)
C(20) C(21) C(22) 120.1(7)
C(21) C(22) C(23) 121.5(6)
C(18) C(23) C(22) 118.4(5)
C(18) C(23) C(24) 120.5(5)
C(22) C(23) C(24) 121.1(5)
C(23) C(24) C(25) 111.4(5)
C(16) C(25) C(24) 109.4(5)
C(16) C(15) H(15) 113.(4)
C(18) C(19) H(19) 124.(4)
C(20) C(19) H(19) 114.(4)
C(19) C(20) H(20) 123.(4)
C(21) C(20) H(20) 118.(4)
C(20) C(21) H(21) 125.(4)
C(22) C(21) H(21) 115.(4)
C(21) C(22) H(22) 108.(5)
C(23) C(22) H(22) 131.(5)
C(23) C(24) H(241) 109.(3)
C(23) C(24) H(242) 111.(3)
C(25) C(24) H(241) 107.(3)
C(25) C(24) H(242) 104.(3)
H(241) C(24) H(242) 115.(4)
C(16) C(25) H(251) 110.(3)
C(16) C(25) H(252) 106.(3)
C(24) C(25) H(251) 106.(3)
C(24) C(25) H(252) 113.(3)
H(251) C(25) H(252) 111.(4)