#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/57/2005782.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_2005782
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first    	3095
_journal_page_last    	3097
_publ_section_title
;
3,4,5,6,9,10-Hexahydro-14,16-dihydroxy-3-methyl-1H-2-benzoxacyclotetradecin-
1,7(8H)-dione (Zearalenone)
;
_chemical_formula_iupac    	'C18 H22 O5'
_chemical_formula_moiety    	'C18 H22 O5'
_chemical_formula_sum    	'C18 H22 O5'
_chemical_formula_weight    	318.36
_symmetry_cell_setting    	'monoclinic (b axis)'
_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    	5.202(1)
_cell_length_b    	16.329(5)
_cell_length_c    	9.745(7)
_cell_angle_alpha    	90.
_cell_angle_beta    	98.33(4)
_cell_angle_gamma    	90.
_cell_volume    	819.0(7)
_cell_formula_units_Z    	2
_exptl_crystal_density_diffrn    	1.291
_exptl_crystal_density_meas    	1.294
_cell_measurement_temperature    	293(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
    C1 1 0.1243(11) 0.0816(3) 0.5484(5) 0.0464(15)
    H1 1 0.0213 0.1239 0.5739 0.080
    C2 1 0.0796(12) 0.0075(4) 0.5961(5) 0.055(2)
    H2 1 0.1862 -0.0349 0.5743 0.080
    C3 1 -0.1241(11) -0.0134(3) 0.6806(5) 0.053(2)
    H31 1 -0.2654 -0.0405 0.6219 0.080
    H32 1 -0.1922 0.0369 0.7144 0.080
    C4 1 -0.0303(14) -0.0690(4) 0.8050(6) 0.070(2)
    H41 1 -0.1741 -0.0787 0.8561 0.080
    H42 1 0.0205 -0.1215 0.7706 0.080
    C5 1 0.1969(14) -0.0345(4) 0.9039(6) 0.067(2)
    H51 1 0.2394 -0.0721 0.9809 0.080
    H52 1 0.3472 -0.0307 0.8558 0.080
    C6 1 0.1432(13) 0.0480(4) 0.9597(6) 0.060(2)
    C7 1 0.2865(13) 0.1191(4) 0.9184(6) 0.062(2)
    H71 1 0.2769 0.1186 0.8183 0.080
    H72 1 0.4679 0.1129 0.9574 0.080
    C8 1 0.1946(13) 0.2019(4) 0.9612(6) 0.070(2)
    H81 1 0.2187 0.2047 1.0617 0.080
    H82 1 0.0100 0.2068 0.9288 0.080
    C9 1 0.3337(14) 0.2745(4) 0.9063(6) 0.075(2)
    H91 1 0.5174 0.2615 0.9159 0.080
    H92 1 0.3151 0.3211 0.9656 0.080
    C10 1 0.2457(14) 0.3010(4) 0.7555(6) 0.060(2)
    H10 1 0.3495 0.3486 0.7363 0.080
    O11 1 0.3054(8) 0.2328(2) 0.6636(4) 0.0547(11)
    C12 1 0.3578(11) 0.2533(4) 0.5397(5) 0.050(2)
    O13 1 0.3794(10) 0.3253(2) 0.5062(4) 0.0741(15)
    C14 1 -0.0296(14) 0.3226(5) 0.7197(7) 0.082(2)
    H141 1 -0.0640 0.3382 0.6238 0.080
    H142 1 -0.0698 0.3675 0.7765 0.080
    H143 1 -0.1351 0.2763 0.7354 0.080
    O15 1 -0.0294(10) 0.0565(3) 1.0312(4) 0.0803(14)
    C16 1 0.4138(11) 0.1843(3) 0.4497(5) 0.0440(14)
    C17 1 0.5791(12) 0.2016(3) 0.3501(5) 0.053(2)
    C18 1 0.6627(12) 0.1403(4) 0.2706(6) 0.052(2)
    H18 1 0.7777 0.1518 0.2085 0.080
    C19 1 0.5738(12) 0.0617(4) 0.2842(6) 0.050(2)
    C20 1 0.4012(12) 0.0442(4) 0.3716(5) 0.052(2)
    H20 1 0.3359 -0.0087 0.3732 0.080
    C21 1 0.3172(11) 0.1038(3) 0.4602(5) 0.0425(14)
    O22 1 0.6612(10) 0.2783(2) 0.3261(5) 0.081(2)
    H22 1 0.6022 0.3106 0.3779 0.080
    O23 1 0.6461(9) -0.0020(2) 0.2051(4) 0.0769(14)
    H23 1 0.7504 0.0146 0.1559 0.080
_cod_database_code 2005782