#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:58:33 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202018 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/10/8101092.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_8101092
loop_
_publ_author_name
'Kerr, P. J.'
'Pyke, S. M.'
'Ward, A. D.'
'Tiekink, E. R. T.'
_publ_section_title
;
Crystal structure of (E)-1,3-di(2,4,6-trimethoxyphenyl)-2-propen-1-
one, C₂₁H₂₄O₇
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              567
_journal_page_last               568
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C21 H24 O7 '
_chemical_formula_sum            'C21 H24 O7'
_chemical_formula_weight         388.42
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.74(3)
_cell_angle_beta                 96.14(4)
_cell_angle_gamma                94.11(3)
_cell_formula_units_Z            2
_cell_length_a                   9.122(4)
_cell_length_b                   15.188(4)
_cell_length_c                   7.342(4)
_cell_measurement_temperature    173
_cell_volume                     992.5(7)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.300
_cod_original_formula_sum        'C21 H24 O7 '
_cod_database_code               8101092
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'  -x,  -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.6320(2) 0.20957(14) 0.4000(3) 0.0402(6) Uani 1 2 d . . .
O2 O 0.5627(2) 0.49536(13) 0.7288(3) 0.0350(5) Uani 1 2 d . . .
O3 O 0.1651(2) 0.66500(14) 0.9363(3) 0.0436(6) Uani 1 2 d . . .
O4 O 0.0722(2) 0.36425(14) 0.6208(3) 0.0402(6) Uani 1 2 d . . .
O5 O 0.3049(2) 0.20457(13) 0.1452(3) 0.0402(6) Uani 1 2 d . . .
O6 O 0.0726(2) -0.06391(14) 0.2849(3) 0.0427(6) Uani 1 2 d . . .
O7 O 0.4750(2) 0.11567(13) 0.6989(3) 0.0381(6) Uani 1 2 d . . .
C1 C 0.5124(3) 0.22864(19) 0.4530(4) 0.0295(7) Uani 1 2 d . . .
C2 C 0.4924(3) 0.31860(19) 0.5450(4) 0.0308(7) Uani 1 2 d . . .
H2 H 0.5757 0.3620 0.5733 0.0358(15) Uiso 1 2 calc R . .
C3 C 0.3611(3) 0.34273(19) 0.5916(4) 0.0283(7) Uani 1 2 d . . .
H3 H 0.2831 0.2958 0.5639 0.0358(15) Uiso 1 2 calc R . .
C4 C 0.3186(3) 0.42885(18) 0.6777(4) 0.0275(7) Uani 1 2 d . . .
C5 C 0.4184(3) 0.5052(2) 0.7499(4) 0.0309(7) Uani 1 2 d . . .
C6 C 0.3723(3) 0.58539(19) 0.8368(4) 0.0312(7) Uani 1 2 d . . .
H6 H 0.4416 0.6360 0.8833 0.0358(15) Uiso 1 2 calc R . .
C7 C 0.2225(3) 0.5897(2) 0.8540(4) 0.0329(7) Uani 1 2 d . . .
C8 C 0.1198(3) 0.5170(2) 0.7847(4) 0.0331(7) Uani 1 2 d . . .
H8 H 0.0179 0.5211 0.7977 0.0358(15) Uiso 1 2 calc R . .
C9 C 0.1673(3) 0.4387(2) 0.6968(4) 0.0314(7) Uani 1 2 d . . .
C10 C 0.3867(3) 0.15583(18) 0.4189(4) 0.0280(7) Uani 1 2 d . . .
C11 C 0.2864(3) 0.14161(19) 0.2577(4) 0.0300(7) Uani 1 2 d . . .
C12 C 0.1813(3) 0.06864(19) 0.2156(5) 0.0349(8) Uani 1 2 d . . .
H12 H 0.1127 0.0601 0.1059 0.0358(15) Uiso 1 2 calc R . .
C13 C 0.1782(3) 0.00733(19) 0.3391(4) 0.0323(7) Uani 1 2 d . . .
C14 C 0.2736(3) 0.0202(2) 0.5017(4) 0.0316(7) Uani 1 2 d . . .
H14 H 0.2695 -0.0210 0.5854 0.0358(15) Uiso 1 2 calc R . .
C15 C 0.3762(3) 0.09529(19) 0.5403(4) 0.0297(7) Uani 1 2 d . . .
C16 C 0.6723(3) 0.56636(19) 0.8168(4) 0.0355(8) Uani 1 2 d . . .
H16A H 0.7705 0.5500 0.7887 0.054(2) Uiso 1 2 calc R . .
H16B H 0.6699 0.5762 0.9518 0.054(2) Uiso 1 2 calc R . .
H16C H 0.6516 0.6215 0.7701 0.054(2) Uiso 1 2 calc R . .
C17 C 0.2660(4) 0.7433(2) 1.0089(5) 0.0483(9) Uani 1 2 d . . .
H17A H 0.2109 0.7921 1.0639 0.054(2) Uiso 1 2 calc R . .
H17B H 0.3159 0.7617 0.9079 0.054(2) Uiso 1 2 calc R . .
H17C H 0.3399 0.7294 1.1045 0.054(2) Uiso 1 2 calc R . .
C18 C -0.0834(3) 0.3720(2) 0.6218(5) 0.0401(8) Uani 1 2 d . . .
H18A H -0.1385 0.3145 0.5641 0.054(2) Uiso 1 2 calc R . .
H18B H -0.1130 0.4186 0.5515 0.054(2) Uiso 1 2 calc R . .
H18C H -0.1051 0.3882 0.7504 0.054(2) Uiso 1 2 calc R . .
C19 C 0.1927(4) 0.2038(2) -0.0070(5) 0.0508(10) Uani 1 2 d . . .
H19A H 0.2193 0.2516 -0.0752 0.054(2) Uiso 1 2 calc R . .
H19B H 0.0978 0.2136 0.0407 0.054(2) Uiso 1 2 calc R . .
H19C H 0.1843 0.1457 -0.0908 0.054(2) Uiso 1 2 calc R . .
C20 C 0.0694(4) -0.1302(2) 0.4025(5) 0.0445(9) Uani 1 2 d . . .
H20A H -0.0097 -0.1777 0.3503 0.054(2) Uiso 1 2 calc R . .
H20B H 0.0508 -0.1021 0.5273 0.054(2) Uiso 1 2 calc R . .
H20C H 0.1648 -0.1560 0.4105 0.054(2) Uiso 1 2 calc R . .
C21 C 0.4756(4) 0.0550(2) 0.8282(4) 0.0405(8) Uani 1 2 d . . .
H21A H 0.5507 0.0778 0.9347 0.054(2) Uiso 1 2 calc R . .
H21B H 0.4985 -0.0041 0.7669 0.054(2) Uiso 1 2 calc R . .
H21C H 0.3780 0.0496 0.8716 0.054(2) Uiso 1 2 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.234(3) . ?
O2 C5 1.358(4) . ?
O2 C16 1.432(3) . ?
O3 C7 1.366(4) . ?
O3 C17 1.438(4) . ?
O4 C9 1.373(3) . ?
O4 C18 1.433(4) . ?
O5 C11 1.378(3) . ?
O5 C19 1.430(4) . ?
O6 C13 1.371(3) . ?
O6 C20 1.433(4) . ?
O7 C15 1.370(3) . ?
O7 C21 1.431(4) . ?
C1 C2 1.451(4) . ?
C1 C10 1.504(4) . ?
C2 C3 1.340(4) . ?
C3 C4 1.451(4) . ?
C4 C5 1.411(4) . ?
C4 C9 1.418(4) . ?
C5 C6 1.391(4) . ?
C6 C7 1.391(4) . ?
C7 C8 1.384(4) . ?
C8 C9 1.375(4) . ?
C10 C11 1.392(4) . ?
C10 C15 1.390(4) . ?
C11 C12 1.383(4) . ?
C12 C13 1.406(4) . ?
C13 C14 1.377(4) . ?
C14 C15 1.392(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653832
