#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/51/2005107.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_2005107
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year      1996
_journal_page_first    	1791
_journal_page_last    	1793
_publ_section_title
;
Absolute Configuration of Chlorojanerin, a Chlorine-Containing
Guaianolide from Centaurea scoparia
;
_chemical_formula_iupac    	'C19 H23 Cl1 O7'
_chemical_formula_sum            'C19 H23 Cl O7'
_[local]_cod_chemical_formula_sum_orig 'C19 H23 Cl1 O7'
_chemical_formula_weight    	398.84
_symmetry_cell_setting    	monoclinic
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_[local]_cod_cif_authors_sg_H-M  'P 21'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
_cell_length_a    	8.193(5)
_cell_length_b    	10.546(6)
_cell_length_c    	11.092(6)
_cell_angle_alpha    	90.0
_cell_angle_beta    	103.21(4)
_cell_angle_gamma    	90.0
_cell_volume    	933.027
_cell_formula_units_Z    	2
_exptl_crystal_density_diffrn    	1.420
_cell_measurement_temperature    	293
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_u_iso_or_equiv
Cl1 0.95129(7) 0.2081(3) 0.81748(5) 0.0523
O1 0.9264(2) 0.3701(3) 0.5916(1) 0.0405
O2 1.1501(2) 0.0766(3) 0.6154(2) 0.0450
O3 0.6598(2) 0.0351(3) 0.4630(1) 0.0419
O4 0.4233(2) -0.0736(3) 0.4359(2) 0.0664
O5 0.6930(2) 0.0420(3) 0.0450(1) 0.0398
O6 0.6875(3) -0.1668(3) 0.0061(2) 0.0630
O7 0.3525(2) 0.1073(3) -0.1437(2) 0.0538
C1 0.9672(3) 0.2648(3) 0.3630(2) 0.0349
C2 1.1352(3) 0.2194(4) 0.4450(2) 0.0431
C3 1.1099(2) 0.2027(3) 0.5760(2) 0.0335
C4 0.9249(2) 0.2365(3) 0.5689(2) 0.0319
C5 0.8332(2) 0.2162(3) 0.4310(2) 0.0308
C6 0.7757(2) 0.0830(3) 0.3909(2) 0.0307
C7 0.6767(2) 0.0779(3) 0.2543(2) 0.0323
C8 0.7858(3) 0.0252(3) 0.1721(2) 0.0348
C9 0.9517(3) 0.0955(3) 0.1889(2) 0.0382
C10 0.9463(2) 0.2326(3) 0.2264(2) 0.0372
C11 0.5217(3) 0.0053(3) 0.2597(2) 0.0389
C12 0.5239(3) -0.0181(3) 0.3910(2) 0.0432
C13 0.3931(3) -0.0314(4) 0.1717(3) 0.0559
C14 0.9289(4) 0.3240(4) 0.1434(2) 0.0592
C15 0.8465(3) 0.1684(3) 0.6614(2) 0.0387
C16 0.6591(3) -0.0594(3) -0.0284(2) 0.0385
C17 0.5835(3) -0.0219(3) -0.1582(2) 0.0410
C18 0.5079(3) 0.1068(4) -0.1825(2) 0.0495
C19 0.5887(4) -0.1051(4) -0.2466(2) 0.0600
H1 0.832(4) 0.406(3) 0.563(3) 0.10(1)
H2 1.191(4) 0.081(3) 0.688(3) 0.07(1)
H3 0.344(4) 0.177(3) -0.101(3) 0.069(9)
H11 0.969(2) 0.353(2) 0.370(2) 0.029(5)
H21 1.229(3) 0.279(2) 0.442(2) 0.049(7)
H22 1.171(3) 0.139(3) 0.418(2) 0.055(7)
H31 1.175(3) 0.259(2) 0.629(2) 0.034(6)
H51 0.732(3) 0.267(2) 0.414(2) 0.033(6)
H61 0.868(3) 0.022(2) 0.405(2) 0.037(6)
H71 0.651(3) 0.157(2) 0.231(2) 0.031(5)
H81 0.809(2) -0.062(2) 0.184(2) 0.024(5)
H91 1.033(3) 0.052(2) 0.252(2) 0.038(6)
H92 0.990(3) 0.091(2) 0.109(2) 0.041(6)
H131 0.377(3) -0.007(2) 0.091(3) 0.058(8)
H132 0.286(4) -0.070(3) 0.190(3) 0.083(9)
H141 0.922(3) 0.415(3) 0.165(2) 0.055(7)
H142 0.920(3) 0.302(3) 0.060(3) 0.069(8)
H151 0.852(3) 0.083(2) 0.656(2) 0.040(6)
H152 0.723(3) 0.195(2) 0.651(2) 0.042(6)
H181 0.489(3) 0.130(2) -0.269(2) 0.050(7)
H182 0.588(3) 0.173(2) -0.136(2) 0.059(7)
H191 0.646(3) -0.191(3) -0.223(3) 0.066(9)
H192 0.547(3) -0.082(3) -0.337(2) 0.061(8)
_cod_database_code 2005107