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#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/18/2001895.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_2001895
loop_
_publ_author_name
'Durruthy, O.'
'Pomés, R.'
'Fajardo, F.'
'Dago, A.'
_publ_section_title
;
 Structure of ethyl
 5-(2,2,2-trichloro-1-hydroxyethyl)furan-2-carboxylate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              559
_journal_page_last               560
_journal_paper_doi               10.1107/S0108270192006991
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C9 H9 Cl3 O4'
_chemical_formula_weight         287.5
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.01(4)
_cell_length_b                   13.910(10)
_cell_length_c                   7.58(4)
_cell_volume                     2426(14)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.7516
_exptl_crystal_density_diffrn    1.570(10)
_exptl_crystal_F_000             1168
_cod_data_source_file            ab0277.cif
_cod_data_source_block           ab0277_structure_1_of_1
_cod_database_code               2001895
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .3562(7) .4328(10) .365(2) .0548(119)
C(2) .3133(8) .5038(11) .452(3) .0429(121)
C(3) .3171(8) .6045(11) .3853(18) .0328(112)
C(4) .2791(9) .6609(15) .301(2) .0480(152)
C(5) .3038(8) .7545(16) .282(2) .0474(128)
C(6) .3555(8) .7482(12) .366(2) .0401(117)
C(7) .3988(8) .8222(15) .391(2) .0478(135)
C(8) .4851(11) .8692(18) .525(4) .0867(220)
C(9) .5206(13) .833(2) .673(4) 1.198(235)
Cl(1) .3414(2) .3164(3) .4433(7) .0.828(35)
Cl(2) .4285(2) .4617(3) .4178(6) .0.709(34)
Cl(3) .3459(2) .4370(3) .1379(5) .0.825(41)
O(1) .3184(5) .5013(8) .635(2) .0.670(104)
O(2) .3643(5) .6568(8) .4320(12) .0456(81)
O(3) .4410(5) .7948(7) .4972(13) .0553(77)
O(4) .3965(6) .9014(9) .3270(14) .0729(27)
H(1) .275(12) .472(17) .41(4) ?
H(2) .315(9) .470(16) .73(3) ?
H(3) .242(5) .645(8) .257(13) ?
H(4) .291(6) .819(9) .222(16) ?
H(5) .513(11) .839(18) .46(3) ?
H(6) .474(8) .930(9) .56(2) ?
H(7) .514(9) .819(15) .81(3) ?
H(8) .546(6) .871(9) .680(15) ?
H(9) .550(7) .778(13) .63(2) ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(3) O(2) C(6) 106.0(10)
C(7) O(3) C(8) 113.0(10)
Cl(2) C(1) Cl(3) 110.0(10)
Cl(1) C(1) Cl(3) 110.0(10)
Cl(1) C(1) Cl(2) 108.0(10)
Cl(3) C(1) C(2) 108.0(10)
Cl(2) C(1) C(2) 111.0(10)
Cl(1) C(1) C(2) 109.0(10)
O(1) C(2) C(1) 111.0(10)
C(1) C(2) C(3) 115.0(10)
O(1) C(2) C(3) 111.0(10)
O(2) C(3) C(2) 117.0(10)
C(2) C(3) C(4) 132(2)
O(2) C(3) C(4) 109.0(10)
C(3) C(4) C(5) 109(2)
C(4) C(5) C(6) 104(2)
O(2) C(6) C(5) 111.0(10)
C(5) C(6) C(7) 129(2)
O(2) C(6) C(7) 120.0(10)
O(4) C(7) C(6) 124(2)
O(3) C(7) C(6) 113.0(10)
O(3) C(7) O(4) 123(2)
O(3) C(8) C(9) 104(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cl(1) C(1) 1.757(15)
Cl(2) C(1) 1.757(17)
Cl(3) C(1) 1.739(18)
O(1) C(2) 1.39(3)
O(2) C(3) 1.35(2)
O(2) C(6) 1.38(2)
O(3) C(7) 1.31(2)
O(3) C(8) 1.46(3)
C(5) C(6) 1.35(3)
C(6) C(7) 1.45(3)
C(8) C(9) 1.47(4)
O(4) C(7) 1.21(2)
C(1) C(2) 1.55(2)
C(2) C(3) 1.49(2)
C(3) C(4) 1.34(3)
C(4) C(5) 1.43(3)
