#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:25:28 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178388 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/10/4021006.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_4021006
loop_
_publ_author_name
'Takuya Koizumi'
'Eiko Mochizuki'
'Ken Kokubo'
'Takumi Oshima'
_publ_section_title
;
 Mechanism of Novel Consecutive Rearrangements
 of Cyclobutene-Fused Diphenylhomobenzoquinones
 Catalyzed by Lewis Acids
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4577
_journal_page_last               4585
_journal_paper_doi               10.1021/jo035830k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C30 H26 O2 '
_chemical_formula_sum            'C30 H26 O2'
_chemical_formula_weight         418.53
_space_group_IT_number           14
_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
_cell_angle_beta                 99.205(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.644(1)
_cell_length_b                   12.974(1)
_cell_length_c                   14.0462(9)
_cell_measurement_temperature    296.2
_cell_volume                     2274.4(3)
_exptl_crystal_density_diffrn    1.222
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4021006
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,-z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O(1) O 0.8421(1) 0.3745(1) 0.63979(10) 0.0519(4) Uani 1.00 d . . .
O(2) O 0.5332(1) 0.1409(1) 0.7659(1) 0.0539(4) Uani 1.00 d . . .
C(1) C 0.7696(1) 0.3300(2) 0.6712(1) 0.0408(5) Uani 1.00 d . . .
C(2) C 0.7883(1) 0.2836(2) 0.7687(1) 0.0421(5) Uani 1.00 d . . .
C(3) C 0.7210(1) 0.3158(2) 0.8473(1) 0.0457(6) Uani 1.00 d . . .
C(4) C 0.7087(1) 0.2093(2) 0.7997(1) 0.0415(5) Uani 1.00 d . . .
C(5) C 0.6120(1) 0.1916(2) 0.7216(1) 0.0432(5) Uani 1.00 d . . .
C(6) C 0.6444(1) 0.1329(2) 0.6362(1) 0.0445(5) Uani 1.00 d . . .
C(7) C 0.6717(1) 0.2000(2) 0.5720(1) 0.0444(5) Uani 1.00 d . . .
C(8) C 0.6620(1) 0.3113(2) 0.6079(1) 0.0424(5) Uani 1.00 d . . .
C(9) C 0.5754(1) 0.2948(2) 0.6730(1) 0.0452(6) Uani 1.00 d . . .
C(10) C 0.5611(1) 0.3827(2) 0.7384(1) 0.0493(6) Uani 1.00 d . . .
C(11) C 0.4790(2) 0.4541(2) 0.7152(2) 0.0636(8) Uani 1.00 d . . .
C(12) C 0.4696(2) 0.5367(2) 0.7754(2) 0.0789(10) Uani 1.00 d . . .
C(13) C 0.5403(2) 0.5476(2) 0.8595(2) 0.0764(10) Uani 1.00 d . . .
C(14) C 0.6221(2) 0.4773(2) 0.8839(2) 0.0640(8) Uani 1.00 d . . .
C(15) C 0.6338(2) 0.3940(2) 0.8233(1) 0.0481(6) Uani 1.00 d . . .
C(16) C 0.7820(2) 0.3234(2) 0.9482(1) 0.0548(6) Uani 1.00 d . . .
C(17) C 0.8865(2) 0.3585(2) 0.9683(2) 0.0702(8) Uani 1.00 d . . .
C(18) C 0.9378(3) 0.3675(3) 1.0630(2) 0.095(1) Uani 1.00 d . . .
C(19) C 0.8850(4) 0.3434(3) 1.1367(2) 0.100(1) Uani 1.00 d . . .
C(20) C 0.7823(4) 0.3096(3) 1.1190(2) 0.089(1) Uani 1.00 d . . .
C(21) C 0.7303(3) 0.2983(2) 1.0246(2) 0.0701(9) Uani 1.00 d . . .
C(22) C 0.7061(2) 0.1774(2) 0.4783(1) 0.0495(6) Uani 1.00 d . . .
C(23) C 0.6362(2) 0.1285(2) 0.4068(2) 0.0699(8) Uani 1.00 d . . .
C(24) C 0.6669(3) 0.1064(2) 0.3182(2) 0.087(1) Uani 1.00 d . . .
C(25) C 0.7668(3) 0.1319(2) 0.3012(2) 0.086(1) Uani 1.00 d . . .
C(26) C 0.8363(3) 0.1822(3) 0.3704(2) 0.084(1) Uani 1.00 d . . .
C(27) C 0.8064(2) 0.2053(2) 0.4588(2) 0.0665(8) Uani 1.00 d . . .
C(28) C 0.7502(2) 0.1162(2) 0.8582(2) 0.0538(7) Uani 1.00 d . . .
C(29) C 0.6447(2) 0.0178(2) 0.6310(2) 0.0633(8) Uani 1.00 d . . .
C(30) C 0.6347(2) 0.3924(2) 0.5301(2) 0.0558(7) Uani 1.00 d . . .
H(1) H 0.863(2) 0.271(2) 0.794(1) 0.045(5) Uiso 1.00 calc . . .
H(2) H 0.508(2) 0.281(2) 0.629(1) 0.054(6) Uiso 1.00 calc . . .
H(3) H 0.431(2) 0.442(2) 0.656(2) 0.066(7) Uiso 1.00 calc . . .
H(4) H 0.415(2) 0.585(2) 0.760(2) 0.090(9) Uiso 1.00 calc . . .
H(5) H 0.530(2) 0.606(2) 0.901(2) 0.094(9) Uiso 1.00 calc . . .
H(6) H 0.673(2) 0.489(2) 0.947(2) 0.086(8) Uiso 1.00 calc . . .
H(7) H 0.923(2) 0.383(2) 0.916(2) 0.084(8) Uiso 1.00 calc . . .
H(8) H 1.012(3) 0.390(3) 1.071(3) 0.15(1) Uiso 1.00 calc . . .
H(9) H 0.921(3) 0.349(3) 1.204(3) 0.13(1) Uiso 1.00 calc . . .
H(10) H 0.744(2) 0.293(3) 1.168(2) 0.11(1) Uiso 1.00 calc . . .
H(11) H 0.662(2) 0.275(2) 1.012(2) 0.062(7) Uiso 1.00 calc . . .
H(12) H 0.567(2) 0.112(2) 0.418(2) 0.091(9) Uiso 1.00 calc . . .
H(13) H 0.613(2) 0.072(3) 0.268(2) 0.12(1) Uiso 1.00 calc . . .
H(14) H 0.791(2) 0.114(2) 0.236(2) 0.103(9) Uiso 1.00 calc . . .
H(15) H 0.907(2) 0.210(3) 0.358(2) 0.12(1) Uiso 1.00 calc . . .
H(16) H 0.854(2) 0.245(2) 0.510(2) 0.084(8) Uiso 1.00 calc . . .
H(17) H 0.818(2) 0.130(2) 0.903(2) 0.091(8) Uiso 1.00 calc . . .
H(18) H 0.694(2) 0.089(2) 0.895(2) 0.077(7) Uiso 1.00 calc . . .
H(19) H 0.764(2) 0.062(2) 0.817(2) 0.076(8) Uiso 1.00 calc . . .
H(20) H 0.700(3) -0.016(3) 0.680(3) 0.16(2) Uiso 1.00 calc . . .
H(21) H 0.581(3) -0.014(3) 0.645(2) 0.13(1) Uiso 1.00 calc . . .
H(22) H 0.647(3) -0.009(3) 0.574(2) 0.12(1) Uiso 1.00 calc . . .
H(23) H 0.568(2) 0.376(2) 0.485(2) 0.076(7) Uiso 1.00 calc . . .
H(24) H 0.690(2) 0.401(2) 0.489(2) 0.091(9) Uiso 1.00 calc . . .
H(25) H 0.626(2) 0.458(2) 0.557(2) 0.085(9) Uiso 1.00 calc . . .
H(26) H 0.477(2) 0.132(2) 0.724(2) 0.082(9) Uiso 1.00 calc . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O(1) C(1) 1.223(2) . . yes
O(2) C(5) 1.419(2) . . yes
C(1) C(2) 1.480(3) . . yes
C(1) C(8) 1.521(3) . . yes
C(2) C(3) 1.554(3) . . yes
C(2) C(4) 1.508(3) . . yes
C(3) C(4) 1.531(3) . . yes
C(3) C(15) 1.497(3) . . yes
C(3) C(16) 1.504(3) . . yes
C(4) C(5) 1.524(3) . . yes
C(4) C(28) 1.507(3) . . yes
C(5) C(6) 1.531(3) . . yes
C(5) C(9) 1.539(3) . . yes
C(6) C(7) 1.338(3) . . yes
C(6) C(29) 1.494(4) . . yes
C(7) C(8) 1.540(3) . . yes
C(7) C(22) 1.480(3) . . yes
C(8) C(9) 1.551(3) . . yes
C(8) C(30) 1.517(3) . . yes
C(9) C(10) 1.493(3) . . yes
C(10) C(11) 1.390(3) . . yes
C(10) C(15) 1.393(3) . . yes
C(11) C(12) 1.381(4) . . yes
C(12) C(13) 1.370(4) . . yes
C(13) C(14) 1.380(4) . . yes
C(14) C(15) 1.397(3) . . yes
C(16) C(17) 1.383(3) . . yes
C(16) C(21) 1.382(3) . . yes
C(17) C(18) 1.389(4) . . yes
C(18) C(19) 1.355(5) . . yes
C(19) C(20) 1.356(5) . . yes
C(20) C(21) 1.390(4) . . yes
C(22) C(23) 1.383(3) . . yes
C(22) C(27) 1.387(3) . . yes
C(23) C(24) 1.391(4) . . yes
C(24) C(25) 1.363(4) . . yes
C(25) C(26) 1.368(4) . . yes
C(26) C(27) 1.386(3) . . yes
