#------------------------------------------------------------------------------
#$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005504.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_2005504
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first    	2612
_journal_page_last    	2614
_publ_section_title
;
(E)-2-Acetylcinnamic Acid: Hydrogen-Bonding Pattern
of an \a,\b-Unsaturated \b'-Keto Acid
;
_chemical_formula_moiety    	'C11 H10 O3'
_chemical_formula_sum    	'C11 H10 O3'
_chemical_formula_structural    	'C11 H10 O3'
_chemical_formula_analytical    	'C11 H10 O3'
_chemical_formula_weight    	190.19
_symmetry_cell_setting    	'Monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y, -z+1/2'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y, z-1/2'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, -y+1/2, z-1/2'
_symmetry_space_group_name_H-M    	'C 2 / c'
_cell_length_a    	12.846(2)
_cell_length_b    	13.608(2)
_cell_length_c    	11.146(1)
_cell_angle_alpha    	90.00
_cell_angle_beta    	91.89(1)
_cell_angle_gamma    	90.00
_cell_volume    	1947.4(5)
_cell_formula_units_Z    	8
_exptl_crystal_density_diffrn    	1.297
_exptl_crystal_density_meas    	1.28(1)
_cell_measurement_temperature    	296(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
    O1 1 0.77548(11) 0.48311(10) 0.04186(13) 0.0785(4)
    O2 1 0.59941(8) 0.25431(8) 0.21848(11) 0.0621(4)
    O3 1 0.59795(8) 0.41814(8) 0.22245(11) 0.0635(4)
    C1 1 0.64153(12) 0.33645(12) 0.20240(14) 0.0469(4)
    C2 1 0.74986(11) 0.34201(11) 0.15971(13) 0.0447(4)
    C3 1 0.80322(12) 0.25924(12) 0.14194(14) 0.0478(4)
    C4 1 0.90959(11) 0.24345(11) 0.10204(13) 0.0460(4)
    C5 1 0.97595(13) 0.31758(13) 0.0642(2) 0.0607(5)
    C6 1 1.07523(13) 0.29581(15) 0.0293(2) 0.0676(5)
    C7 1 1.10960(13) 0.20057(15) 0.0299(2) 0.0637(5)
    C8 1 1.04581(13) 0.12661(14) 0.0653(2) 0.0673(5)
    C9 1 0.94611(13) 0.14826(13) 0.1013(2) 0.0586(5)
    C10 1 0.78714(12) 0.44530(12) 0.1396(2) 0.0517(4)
    C11 1 0.8367(2) 0.49717(15) 0.2432(2) 0.0839(7)
    H2' 0.50 0.53294(8) 0.26327(8) 0.2391(1) 0.092(10)
    H3' 0.50 0.53096(8) 0.40781(8) 0.2401(1) 0.092(10)
    H3 1 0.7657(1) 0.2000(1) 0.1583(1) 0.049
    H5 1 0.9518(1) 0.3843(1) 0.0618(2) 0.069
    H6 1 1.1209(1) 0.3477(1) 0.0057(2) 0.069
    H7 1 1.1784(1) 0.1853(1) 0.0044(2) 0.069
    H8 1 1.0698(1) 0.0598(1) 0.0651(2) 0.069
    H9 1 0.9022(1) 0.0958(1) 0.1273(2) 0.069
    H11A 1 0.8989(2) 0.4652(1) 0.2732(2) 0.141
    H11B 1 0.7886(2) 0.5011(1) 0.3071(2) 0.141
    H11C 1 0.8636(2) 0.5597(1) 0.2191(2) 0.141