#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:48:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/28/2012891.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_2012891
loop_
_publ_author_name
'Liu, Zhiqiang'
'Fang, Qi'
'Yu, Wentao'
'Xue, Gang'
'Cao, Duxia'
'Jiang, Minhua'
_publ_section_title
;
2'-Hydroxyl-4''-dimethylaminochalcone
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o445
_journal_page_last               o446
_journal_paper_doi               10.1107/S0108270102010247
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C17 H17 N O2'
_chemical_formula_sum            'C17 H17 N O2'
_chemical_formula_weight         267.32
_chemical_melting_point          176
_chemical_name_common            2'-hydroxyl-4''-dimethylaminochalcone
_space_group_IT_number           14
_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
_cell_angle_beta                 115.864(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1194(14)
_cell_length_b                   10.2869(8)
_cell_length_c                   12.5048(16)
_cell_measurement_temperature    293(2)
_cell_volume                     1402.8(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.266
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012891
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
N1 -0.2075(2) 0.6199(3) 0.4665(2) 0.0567(7) Uani d . 1 . . N
O1 0.3576(2) 0.5929(3) -0.00121(19) 0.0751(8) Uani d . 1 . . O
H1A 0.2945 0.5609 -0.0038 0.113 Uiso calc R 1 . . H
O2 0.1947(2) 0.5444(2) 0.0653(2) 0.0677(7) Uani d . 1 . . O
C1 0.5819(3) 0.7999(4) 0.2190(3) 0.0723(11) Uani d . 1 . . C
H1B 0.6560 0.8392 0.2328 0.087 Uiso calc R 1 . . H
C2 0.5228(3) 0.7224(4) 0.1199(3) 0.0734(11) Uani d . 1 . . C
H2A 0.5577 0.7087 0.0678 0.088 Uiso calc R 1 . . H
C3 0.4124(3) 0.6656(3) 0.0983(3) 0.0545(8) Uani d . 1 . . C
C4 0.3601(3) 0.6813(3) 0.1785(3) 0.0488(8) Uani d . 1 . . C
C5 0.4224(3) 0.7604(3) 0.2779(3) 0.0565(9) Uani d . 1 . . C
H5A 0.3895 0.7735 0.3318 0.068 Uiso calc R 1 . . H
C6 0.5316(3) 0.8192(3) 0.2972(3) 0.0658(10) Uani d . 1 . . C
H6A 0.5714 0.8720 0.3634 0.079 Uiso calc R 1 . . H
C7 0.2436(3) 0.6162(3) 0.1549(3) 0.0497(8) Uani d . 1 . . C
C8 0.1863(3) 0.6338(3) 0.2340(3) 0.0536(8) Uani d . 1 . . C
H8A 0.2223 0.6905 0.2979 0.064 Uiso calc R 1 . . H
C9 0.0830(3) 0.5714(3) 0.2188(3) 0.0534(8) Uani d . 1 . . C
H9A 0.0533 0.5117 0.1568 0.064 Uiso calc R 1 . . H
C10 0.0125(3) 0.5845(3) 0.2849(2) 0.0483(8) Uani d . 1 . . C
C11 -0.0923(3) 0.5084(3) 0.2558(3) 0.0557(9) Uani d . 1 . . C
H11A -0.1131 0.4477 0.1950 0.067 Uiso calc R 1 . . H
C12 -0.1659(3) 0.5196(3) 0.3133(3) 0.0555(8) Uani d . 1 . . C
H12A -0.2351 0.4674 0.2904 0.067 Uiso calc R 1 . . H
C13 -0.1376(3) 0.6091(3) 0.4066(3) 0.0485(8) Uani d . 1 . . C
C14 -0.0320(3) 0.6872(3) 0.4354(3) 0.0543(8) Uani d . 1 . . C
H14A -0.0109 0.7488 0.4955 0.065 Uiso calc R 1 . . H
C15 0.0390(3) 0.6738(3) 0.3766(3) 0.0541(8) Uani d . 1 . . C
H15A 0.1079 0.7263 0.3985 0.065 Uiso calc R 1 . . H
C16 -0.1776(3) 0.7133(4) 0.5620(3) 0.0662(10) Uani d . 1 . . C
H16A -0.1095 0.7655 0.5680 0.099 Uiso calc R 1 . . H
H16B -0.1562 0.6680 0.6355 0.099 Uiso calc R 1 . . H
H16C -0.2472 0.7682 0.5457 0.099 Uiso calc R 1 . . H
C17 -0.3088(3) 0.5328(3) 0.4438(3) 0.0671(10) Uani d . 1 . . C
H17A -0.3192 0.4759 0.3792 0.101 Uiso calc R 1 . . H
H17B -0.3824 0.5824 0.4233 0.101 Uiso calc R 1 . . H
H17C -0.2921 0.4822 0.5137 0.101 Uiso calc R 1 . . H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C13 . 1.359(4) yes
N1 C17 . 1.444(4) yes
N1 C16 . 1.449(4) yes
O1 C3 . 1.352(4) yes
O1 H1A . 0.8200 yes
O2 C7 . 1.254(4) yes
C1 C6 . 1.374(5) ?
C1 C2 . 1.382(5) ?
C1 H1B . 0.9300 ?
C2 C3 . 1.374(5) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.410(4) yes
C4 C5 . 1.399(4) ?
C4 C7 . 1.472(4) yes
C5 C6 . 1.378(5) ?
C5 H5A . 0.9300 ?
C6 H6A . 0.9300 ?
C7 C8 . 1.447(4) yes
C8 C9 . 1.344(4) yes
C8 H8A . 0.9300 ?
C9 C10 . 1.431(4) yes
C9 H9A . 0.9300 ?
C10 C15 . 1.393(4) ?
C10 C11 . 1.398(4) ?
C11 C12 . 1.373(4) ?
C11 H11A . 0.9300 ?
C12 C13 . 1.406(4) ?
C12 H12A . 0.9300 ?
C13 C14 . 1.418(4) ?
C14 C15 . 1.361(4) ?
C14 H14A . 0.9300 ?
C15 H15A . 0.9300 ?
C16 H16A . 0.9600 ?
C16 H16B . 0.9600 ?
C16 H16C . 0.9600 ?
C17 H17A . 0.9600 ?
C17 H17B . 0.9600 ?
C17 H17C . 0.9600 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 10516055
