#------------------------------------------------------------------------------
#$Date: 2015-01-27 19:58:39 +0000 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/20/2002053.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_2002053
loop_
_publ_author_name
'Alex, G.'
'Srinivasan, S.'
'Krishnasamy, V.'
'Suresh, R. V.'
'Iyer, R.'
'Iyer, P. R.'
_publ_section_title
;
 Structure of a chalcone
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              70
_journal_page_last               72
_journal_paper_doi               10.1107/S0108270192006152
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C20 H20 O3'
_chemical_formula_weight         308.38
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.24(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.002(2)
_cell_length_b                   11.013(2)
_cell_length_c                   12.652(3)
_cell_volume                     1605.6(6)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.079
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      1.26(2)
_exptl_crystal_F_000             656
_[local]_cod_data_source_file    cd0080.cif
_[local]_cod_data_source_block   cd0080_structure_1_of_1
_[local]_cod_cif_authors_sg_H-M  'P 21/a'
_cod_original_cell_volume        1605.6
_cod_database_code               2002053
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O(1) .3693(3) .4129(3) .5713(2) .046(2)
O(2) .4851(3) .1038(3) .8299(2) .044(2)
O(3) .3597(3) .0558(3) .9585(3) .051(2)
C(2) .2851(4) .5033(5) .5093(4) .044(3)
C(3) .2340(4) .5732(5) .5883(4) .054(3)
C(4) .1748(5) .4901(5) .6528(4) .057(3)
C(5) .2434(4) .3163(4) .7883(4) .034(3)
C(6) .3189(4) .2223(4) .8371(3) .032(3)
C(7) .4097(4) .1948(4) .7902(4) .033(3)
C(8) .4234(4) .2613(4) .7021(4) .037(3)
C(9) .3467(4) .3531(4) .6570(3) .035(3)
C(10) .2548(4) .3837(4) .7003(4) .036(3)
C(11) .3571(5) .5860(5) .4594(4) .067(3)
C(12) .1956(5) .4346(5) .4227(4) .071(3)
C(13) .3023(4) .1504(5) .9286(4) .038(3)
C(14) .2172(4) .1912(4) .9857(4) .040(3)
C(15) .1756(4) .1151(4) 1.0469(4) .041(3)
C(16) .0916(4) .1451(5) 1.1084(3) .035(3)
C(17) .0724(4) .2639(4) 1.1357(4) .044(3)
C(18) -.0072(5) .2866(5) 1.1934(4) .060(3)
C(19) -.0704(5) .1950(6) 1.2225(4) .055(3)
C(20) -.0519(5) .0772(5) 1.1952(4) .052(3)
C(21) .0294(4) .0526(4) 1.1399(4) .041(3)
H .461(4) .072(4) .884(4) .108(19)
H(3.1) .175(4) .634(4) .543(4) .084(19)
H(3.2) .303(4) .627(4) .635(3) .077(15)
H(4.1) .109(5) .455(5) .594(5) .11(2)
H(4.2) .131(5) .506(6) .697(5) .20(3)
H(5) .184(3) .340(3) .823(3) .027(11)
H(8) .493(3) .246(3) .675(2) .042(11)
H(11.1) .308(4) .647(4) .418(3) .092(15)
H(11.2) .400(4) .536(4) .413(3) .080(14)
H(11.3) .419(3) .628(4) .529(3) .082(12)
H(12.1) .140(3) .496(3) .377(3) .081(12)
H(12.2) .148(3) .375(4) .453(3) .063(13)
H(12.3) .241(3) .393(3) .364(3) .074(12)
H(14) .185(5) .274(5) .973(4) .10(2)
H(15) .199(4) .033(4) 1.049(3) .057(13)
H(17) .118(4) .328(5) 1.118(4) .036(19)
H(18) -.015(3) .356(3) 1.200(2) .039(10)
H(19) -.127(3) .221(3) 1.273(3) .057(13)
H(20) -.090(3) .019(4) 1.217(3) .068(14)
H(21) .040(3) -.026(3) 1.121(2) .017(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(1) C(2) 1.477(5)
O(1) C(9) 1.359(5)
O(2) C(7) 1.349(5)
O(3) C(13) 1.248(6)
C(2) C(3) 1.521(7)
C(2) C(11) 1.509(6)
C(2) C(12) 1.507(6)
C(3) C(4) 1.529(8)
C(4) C(10) 1.526(8)
C(5) C(6) 1.400(6)
C(5) C(10) 1.376(7)
C(6) C(7) 1.412(7)
C(6) C(13) 1.461(6)
C(7) C(8) 1.381(7)
C(8) C(9) 1.379(6)
C(9) C(10) 1.403(7)
C(13) C(14) 1.476(7)
C(14) C(15) 1.329(7)
C(15) C(16) 1.473(7)
C(16) C(17) 1.389(7)
C(16) C(21) 1.386(7)
C(17) C(18) 1.378(8)
C(18) C(19) 1.373(8)
C(19) C(20) 1.376(8)
C(20) C(21) 1.377(8)