#------------------------------------------------------------------------------
#$Date: 2025-08-19 01:52:38 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: file:///home/coder/svn-repositories/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
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        '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
_cod_data_source_file            cd0080.cif
_cod_data_source_block           cd0080_structure_1_of_1
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-17
;
_cod_original_cell_volume        1605.6
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2002053
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z
3 -x,-y,-z
4 x+1/2,-y+1/2,z
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)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 11023244
