#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202501.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_2202501
loop_
_publ_author_name
'Li, Sheng-Ying'
'Wang, Jian-Feng'
'Zheng, Zhong-Hui'
'Xu, Qing-Yan'
'Huang, Yao-Jian'
'Zhao, Yu-Fen'
'Su, Wen-Jin'
_publ_section_title
;
1-(2,4-Dihydroxy-3,5-dimethyl-phenyl)-ethanone (Clavatol)
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1469
_journal_page_last               o1470
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'C10 H12 O3'
_chemical_formula_sum            'C10 H12 O3'
_chemical_formula_weight         180.20
_chemical_name_common            Clavatol
_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                90.00
_cell_angle_beta                 96.896(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3180(10)
_cell_length_b                   15.200(3)
_cell_length_c                   7.2040(10)
_cell_measurement_temperature    298(2)
_cell_volume                     904.2(2)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.324
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_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_database_code               2202501
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
O1 0.69574(13) 0.24726(7) 0.17498(18) 0.0609(4) Uani d . 1 . . O
O2 0.51388(12) 0.37873(7) 0.08559(18) 0.0591(4) Uani d . 1 . . O
O3 -0.01831(11) 0.32842(7) -0.17279(16) 0.0559(3) Uani d . 1 . . O
C1 0.42724(15) 0.22866(9) 0.04071(18) 0.0397(3) Uani d . 1 . . C
C2 0.39759(14) 0.31959(9) 0.02716(18) 0.0406(3) Uani d . 1 . . C
C3 0.24782(15) 0.35241(9) -0.04823(18) 0.0418(3) Uani d . 1 . . C
C4 0.12568(14) 0.29264(10) -0.10492(18) 0.0396(3) Uani d . 1 . . C
C5 0.14846(15) 0.20111(9) -0.09173(17) 0.0403(3) Uani d . 1 . . C
C6 0.29907(15) 0.17190(9) -0.02101(18) 0.0418(3) Uani d . 1 . . C
C7 0.58499(15) 0.19577(10) 0.11649(19) 0.0460(4) Uani d . 1 . . C
C8 0.61857(19) 0.09957(12) 0.1245(3) 0.0632(5) Uani d . 1 . . C
C9 0.2196(2) 0.44927(11) -0.0692(3) 0.0629(5) Uani d . 1 . . C
C10 0.01309(18) 0.13858(11) -0.1530(2) 0.0538(4) Uani d . 1 . . C
H2 0.5968 0.3527 0.1273 0.089 Uiso calc R 1 . . H
H3 -0.0826 0.2891 -0.2071 0.084 Uiso calc R 1 . . H
H6 0.3172 0.1116 -0.0136 0.063 Uiso calc R 1 . . H
H8A 0.7302 0.0899 0.1713 0.095 Uiso calc R 1 . . H
H8B 0.5966 0.0749 0.0014 0.095 Uiso calc R 1 . . H
H8C 0.5506 0.0719 0.2061 0.095 Uiso calc R 1 . . H
H9A 0.1592 0.4611 -0.1887 0.094 Uiso calc R 1 . . H
H9B 0.3219 0.4792 -0.0608 0.094 Uiso calc R 1 . . H
H9C 0.1598 0.4697 0.0282 0.094 Uiso calc R 1 . . H
H10A 0.0507 0.0792 -0.1338 0.081 Uiso calc R 1 . . H
H10B -0.0231 0.1476 -0.2832 0.081 Uiso calc R 1 . . H
H10C -0.0751 0.1489 -0.0811 0.081 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 0.0290(5) 0.0665(7) 0.0808(8) -0.0049(4) -0.0191(5) 0.0076(6)
O2 0.0332(6) 0.0524(6) 0.0862(8) -0.0120(4) -0.0159(5) 0.0016(5)
O3 0.0268(5) 0.0630(7) 0.0733(7) 0.0035(4) -0.0130(4) -0.0029(5)
C1 0.0264(6) 0.0510(7) 0.0395(7) -0.0041(5) -0.0053(5) 0.0043(5)
C2 0.0268(6) 0.0499(8) 0.0432(7) -0.0080(5) -0.0042(5) 0.0007(5)
C3 0.0295(6) 0.0479(7) 0.0464(7) -0.0021(5) -0.0022(5) -0.0009(5)
C4 0.0240(6) 0.0546(8) 0.0384(6) -0.0009(5) -0.0032(4) -0.0015(5)
C5 0.0281(6) 0.0528(8) 0.0383(6) -0.0070(5) -0.0031(5) -0.0013(5)
C6 0.0314(6) 0.0470(7) 0.0447(7) -0.0046(5) -0.0047(5) 0.0022(5)
C7 0.0278(6) 0.0589(8) 0.0485(7) -0.0029(6) -0.0064(5) 0.0086(6)
C8 0.0394(8) 0.0595(10) 0.0862(12) 0.0038(7) -0.0112(7) 0.0134(8)
C9 0.0422(8) 0.0495(8) 0.0934(13) 0.0006(6) -0.0067(8) -0.0017(8)
C10 0.0342(7) 0.0587(9) 0.0648(9) -0.0115(6) -0.0087(6) -0.0035(7)
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
O1 C7 . 1.243(2) yes
O2 C2 . 1.350(2) yes
O3 C4 . 1.352(2) yes
C1 C6 . 1.402(2) yes
C1 C2 . 1.405(2) yes
C1 C7 . 1.448(2) yes
C2 C3 . 1.390(2) yes
C3 C4 . 1.387(2) yes
C3 C9 . 1.496(2) yes
C4 C5 . 1.406(2) yes
C5 C6 . 1.369(2) yes
C5 C10 . 1.499(2) yes
C7 C8 . 1.489(2) yes
O2 H2 . 0.82 no
O3 H3 . 0.82 no
C6 H6 . 0.93 no
C8 H8A . 0.96 no
C8 H8B . 0.96 no
C8 H8C . 0.96 no
C9 H9A . 0.96 no
C9 H9B . 0.96 no
C9 H9C . 0.96 no
C10 H10A . 0.96 no
C10 H10B . 0.96 no
C10 H10C . 0.96 no