#------------------------------------------------------------------------------
#$Date: 2025-08-19 11:01:59 +0100 (Tue, 19 Aug 2025) $
#$Revision: 301802 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/10/2101082.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_2101082
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_paper_doi               10.1107/S0108768193008961
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C24 H16 O'
_chemical_formula_weight         320.40
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 102.71(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.641(5)
_cell_length_b                   13.914(10)
_cell_length_c                   10.399(6)
_cell_volume                     1643.1(17)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71068
_exptl_absorpt_coefficient_mu    0.072
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_F_000             672
_cod_data_source_file            as0644.cif
_cod_data_source_block           as0644b
_cod_original_cell_volume        1643.1(16)
_cod_database_code               2101082
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C(1) .1890(3) .3767(2) .9609(3)
C(2) .1505(3) .4513(3) 1.0225(4)
C(3) .2024(3) .5429(3) 1.0185(3)
C(4) .2888(3) .5574(2) .9522(3)
C(5) .3318(2) .4810(2) .8836(3)
C(6) .4242(2) .4922(2) .8166(3)
C(7) .4662(2) .4119(2) .7581(3)
C(8) .5576(3) .4186(2) .6869(3)
C(9) .5971(3) .3399(3) .6316(4)
C(10) .5476(3) .2483(3) .6426(4)
C(11) .4602(3) .2389(2) .7073(3)
C(12) .4156(3) .3191(2) .7669(3)
C(13) .3235(3) .3099(2) .8320(3)
C(14) .2808(3) .3874(2) .8907(3)
C(15) .4885(3) .5842(2) .8171(3)
C(16) .4491(2) .6700(2) .7706(3)
C(17) .3298(2) .6935(2) .6901(3)
C(18) .3336(2) .7950(2) .6497(3)
C(19) .2456(3) .8486(2) .5690(3)
C(20) .2715(3) .9407(2) .5369(3)
C(21) .3831(3) .9784(2) .5852(3)
C(22) .4710(3) .9261(2) .6673(3)
C(23) .4453(2) .8327(2) .6988(3)
C(24) .5248(3) .7595(2) .7806(3)
O .2460(2) .63890(10) .6584(2)
H(1) .156(3) .312(2) .962(3)
H(2) .092(3) .445(2) 1.076(4)
H(3) .174(3) .597(2) 1.067(3)
H(4) .326(2) .621(2) .951(3)
H(8) .589(3) .476(2) .680(3)
H(9) .658(3) .345(2) .585(3)
H(10) .581(3) .194(3) .608(4)
H(11) .425(3) .180(2) .719(3)
H(13) .287(3) .245(2) .830(3)
H(15) .572(3) .577(2) .855(3)
H(19) .173(2) .820(2) .539(3)
H(20) .215(3) .977(2) .477(3)
H(21) .399(3) 1.041(2) .561(3)
H(22) .551(3) .954(2) .701(3)
H(241) .595(3) .749(2) .750(3)
H(242) .552(3) .781(2) .872(3)
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) 121.8(3)
C(1) C(2) C(3) 119.4(4)
C(2) C(3) C(4) 121.3(3)
C(3) C(4) C(5) 121.6(3)
C(4) C(5) C(6) 123.5(3)
C(4) C(5) C(14) 116.9(3)
C(6) C(5) C(14) 119.5(3)
C(5) C(6) C(7) 119.9(2)
C(5) C(6) C(15) 122.1(2)
C(7) C(6) C(15) 117.6(2)
C(6) C(7) C(8) 122.8(3)
C(6) C(7) C(12) 120.1(3)
C(8) C(7) C(12) 117.1(3)
C(7) C(8) C(9) 121.7(3)
C(8) C(9) C(10) 120.6(4)
C(9) C(10) C(11) 119.7(4)
C(10) C(11) C(12) 121.9(3)
C(7) C(12) C(11) 118.9(3)
C(7) C(12) C(13) 119.0(3)
C(11) C(12) C(13) 122.1(3)
C(12) C(13) C(14) 122.2(3)
C(2) C(1) H(1) 122(2)
C(14) C(1) H(1) 116(2)
C(1) C(2) H(2) 124(2)
C(3) C(2) H(2) 117(2)
C(2) C(3) H(3) 118(2)
C(4) C(3) H(3) 120(2)
C(3) C(4) H(4) 121(2)
C(5) C(4) H(4) 117(2)
C(7) C(8) H(8) 118(2)
C(9) C(8) H(8) 120(2)
C(8) C(9) H(9) 121(2)
C(10) C(9) H(9) 119(2)
C(9) C(10) H(10) 118(3)
C(11) C(10) H(10) 122(3)
C(10) C(11) H(11) 124(2)
C(12) C(11) H(11) 115(2)
C(12) C(13) H(13) 116(2)
C(1) C(14) C(5) 118.9(3)
C(1) C(14) C(13) 121.7(3)
C(5) C(14) C(13) 119.3(3)
C(6) C(15) C(16) 129.8(3)
C(15) C(16) C(17) 127.2(3)
C(15) C(16) C(24) 124.3(3)
C(17) C(16) C(24) 108.3(2)
C(16) C(17) C(18) 106.6(2)
C(16) C(17) O 127.1(3)
C(18) C(17) O 126.2(3)
C(17) C(18) C(19) 128.3(3)
C(17) C(18) C(23) 109.9(2)
C(19) C(18) C(23) 121.6(3)
C(18) C(19) C(20) 118.4(3)
C(19) C(20) C(21) 120.1(3)
C(20) C(21) C(22) 122.0(3)
C(21) C(22) C(23) 118.0(3)
C(18) C(23) C(22) 119.9(3)
C(18) C(23) C(24) 111.2(3)
C(22) C(23) C(24) 128.9(3)
C(16) C(24) C(23) 103.9(3)
C(14) C(13) H(13) 121(2)
C(6) C(15) H(15) 112(2)
C(16) C(15) H(15) 119(2)
C(18) C(19) H(19) 118(2)
C(20) C(19) H(19) 124(2)
C(19) C(20) H(20) 120(2)
C(21) C(20) H(20) 120(2)
C(20) C(21) H(21) 119(2)
C(22) C(21) H(21) 119(2)
C(21) C(22) H(22) 122(2)
C(23) C(22) H(22) 121(2)
C(16) C(24) H(241) 112(2)
C(16) C(24) H(242) 112(2)
C(23) C(24) H(241) 113(2)
C(23) C(24) H(242) 112(2)
H(241) C(24) H(242) 104(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) C(2) 1.347(5)
C(1) C(14) 1.429(5)
C(2) C(3) 1.415(5)
C(3) C(4) 1.354(5)
C(4) C(5) 1.431(4)
C(5) C(6) 1.413(4)
C(5) C(14) 1.439(4)
C(6) C(7) 1.410(4)
C(6) C(15) 1.482(4)
C(7) C(8) 1.427(5)
C(7) C(12) 1.431(4)
C(8) C(9) 1.363(5)
C(9) C(10) 1.413(6)
C(10) C(11) 1.344(6)
C(11) C(12) 1.428(5)
C(1) H(1) 0.98(3)
C(2) H(2) 0.98(4)
C(3) H(3) 1.01(4)
C(4) H(4) 0.99(3)
C(8) H(8) 0.89(3)
C(9) H(9) 0.94(3)
C(10) H(10) 0.96(4)
C(11) H(11) 0.94(3)
C(12) C(13) 1.394(4)
C(13) C(14) 1.384(4)
C(15) C(16) 1.331(4)
C(16) C(17) 1.492(4)
C(16) C(24) 1.517(5)
C(17) C(18) 1.477(4)
C(17) O 1.223(4)
C(18) C(19) 1.391(4)
C(18) C(23) 1.390(4)
C(19) C(20) 1.375(5)
C(20) C(21) 1.389(5)
C(21) C(22) 1.386(5)
C(22) C(23) 1.389(4)
C(23) C(24) 1.507(5)
C(13) H(13) 1.00(3)
C(15) H(15) 0.97(3)
C(19) H(19) 0.92(3)
C(20) H(20) 0.94(3)
C(21) H(21) 0.93(3)
C(22) H(22) 1.00(3)
C(24) H(241) 0.96(3)
C(24) H(242) 0.98(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 101376685