#------------------------------------------------------------------------------
#$Date: 2016-02-20 01:53:41 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/10/2101040.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_2101040
loop_
_publ_author_name
'Kumar, V. A.'
'Venkatesan, K.'
_publ_section_title
;
 Studies on photochromism of a thermally stable fulgide in the
 crystalline state: X-ray crystallographic investigation of
 (E)-2-isopropylidene-3-(1-naphthylmethylene)succinic anhydride
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              896
_journal_page_last               900
_journal_paper_doi               10.1107/S0108768193002253
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C18 H14 O3'
_chemical_formula_weight         278.31
_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                 117.500(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.4080(10)
_cell_length_b                   8.7620(10)
_cell_length_c                   13.4310(10)
_cell_volume                     1399.6(3)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.69
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      1.32
_exptl_crystal_F_000             584
_cod_data_source_file            li0143.cif
_cod_data_source_block           li0143a
_cod_original_cell_volume        1399.5(3)
_cod_database_code               2101040
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O(1) 1.1229(2) .3095(3) .6931(2) .0884(14)
O(2) .9727(2) .1563(3) .6249(2) .0740(12)
O(3) .8555(2) -.0422(3) .5694(3) .1054(15)
C(1) 1.0874(3) .1829(4) .6776(3) .0649(15)
C(2) 1.1465(3) .0345(4) .7133(3) .0561(15)
C(3) 1.0593(2) -.0833(4) .6630(2) .0544(13)
C(4) .9505(3) -.0015(5) .6151(3) .0699(17)
C(5) 1.2563(3) .0372(4) .7857(3) .0621(16)
C(6) 1.3309(3) -.0849(4) .8546(3) .0592(16)
C(7) 1.2980(3) -.1745(4) .9186(3) .073(2)
C(8) 1.3735(4) -.2830(5) .9944(3) .088(2)
C(9) 1.4772(4) -.2997(5) 1.0037(4) .087(2)
C(10) 1.5142(3) -.2134(4) .9379(3) .0751(17)
C(11) 1.6214(4) -.2317(6) .9435(4) .096(2)
C(12) 1.6534(4) -.1493(7) .8782(5) .107(3)
C(13) 1.5800(3) -.0397(6) .8036(4) .093(2)
C(14) 1.4759(3) -.0184(5) .7962(3) .0750(19)
C(15) 1.4390(3) -.1028(4) .8628(3) .0603(13)
C(16) 1.0667(3) -.2333(4) .6416(3) .0580(14)
C(17) .9670(4) -.3379(5) .5931(4) .074(2)
C(18) 1.1740(3) -.3054(5) .6613(4) .0733(18)
H(5) 1.293(2) .149(4) .799(2) ?
H(7) 1.221(3) -.168(3) .913(2) ?
H(8) 1.337(3) -.349(5) 1.032(3) ?
H(9) 1.531(3) -.380(5) 1.061(3) ?
H(11) 1.669(4) -.315(5) 1.002(4) ?
H(12) 1.732(4) -.160(5) .878(3) ?
H(13) 1.608(4) .028(5) .754(4) ?
H(14) 1.425(3) .055(4) .744(3) ?
H(171) .946(3) -.364(4) .514(3) ?
H(172) .987(3) -.431(4) .629(3) ?
H(173) .897(4) -.298(5) .593(3) ?
H(181) 1.232(3) -.237(4) .666(3) ?
H(182) 1.165(3) -.384(5) .599(3) ?
H(183) 1.206(3) -.364(4) .730(3) ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(1) O(2) C(4) 110.5(3)
O(1) C(1) O(2) 120.5(3)
O(2) C(1) C(2) 108.6(3)
O(1) C(1) C(2) 130.7(4)
C(1) C(2) C(5) 117.6(3)
C(1) C(2) C(3) 105.9(3)
C(3) C(2) C(5) 136.1(3)
C(2) C(3) C(16) 131.0(3)
C(2) C(3) C(4) 106.0(3)
C(4) C(3) C(16) 122.0(3)
O(3) C(4) C(3) 133.4(4)
O(2) C(4) C(3) 108.2(3)
O(2) C(4) O(3) 118.3(4)
C(2) C(5) C(6) 130.3(3)
C(5) C(6) C(15) 120.5(3)
C(5) C(6) C(7) 119.2(4)
C(7) C(6) C(15) 120.1(3)
C(6) C(7) C(8) 120.1(4)
C(7) C(8) C(9) 120.3(4)
C(8) C(9) C(10) 121.9(4)
C(9) C(10) C(15) 117.9(4)
C(9) C(10) C(11) 123.2(4)
C(11) C(10) C(15) 119.0(4)
C(10) C(11) C(12) 121.7(5)
C(11) C(12) C(13) 120.0(5)
C(12) C(13) C(14) 120.0(5)
C(13) C(14) C(15) 121.8(4)
C(10) C(15) C(14) 117.6(4)
C(6) C(15) C(14) 122.6(4)
C(6) C(15) C(10) 119.7(4)
C(3) C(16) C(18) 122.4(3)
C(3) C(16) C(17) 123.1(4)
C(17) C(16) C(18) 114.5(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(1) C(1) 1.187(4)
O(2) C(1) 1.384(4)
O(2) C(4) 1.408(5)
O(3) C(4) 1.185(4)
C(1) C(2) 1.482(5)
C(2) C(3) 1.469(4)
C(2) C(5) 1.338(4)
C(3) C(4) 1.479(5)
C(3) C(16) 1.359(5)
C(5) C(6) 1.465(5)
C(6) C(7) 1.378(6)
C(6) C(15) 1.411(6)
C(7) C(8) 1.419(5)
C(8) C(9) 1.345(8)
C(9) C(10) 1.415(7)
C(10) C(11) 1.413(7)
C(10) C(15) 1.426(5)
C(11) C(12) 1.350(9)
C(12) C(13) 1.408(7)
C(13) C(14) 1.365(6)
C(14) C(15) 1.414(6)
C(16) C(17) 1.499(6)
C(16) C(18) 1.479(6)
C(5) H(5) 1.07(3)
C(7) H(7) 1.01(4)
C(8) H(8) 1.03(5)
C(9) H(9) 1.04(4)
C(11) H(11) 1.05(4)
C(12) H(12) 1.05(5)
C(13) H(13) 1.07(5)
C(14) H(14) .96(3)
C(17) H(171) 1.00(4)
C(17) H(172) .92(4)
C(17) H(173) 1.00(5)
C(18) H(181) .96(4)
C(18) H(182) 1.04(4)
C(18) H(183) .96(4)
