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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2005587.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_2005587
_journal_name_full  'Acta Crystallographica'
_journal_year      1996
_journal_volume 	C52
_journal_page_first 	2917
_journal_page_last 	2920
_publ_section_title 	
;
Two Polymorphic Forms of 3-Hydroxy-2-methyl-4H-pyran-4-one (Maltol)
;
_chemical_formula_iupac 	'C6 H6 O3'
_chemical_formula_sum 	'C6 H6 O3'
_chemical_formula_structural 	'C5 H2 O (CH3) (OH) (O)'
_chemical_formula_weight 	126.11
_symmetry_cell_setting 	'Orthorhombic'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, z+1/2'
 'x+1/2, -y, z'
 '-x+1/2, y, z+1/2'
_symmetry_space_group_name_H-M 	'P c a 21'
_cell_length_a 	7.134(1)
_cell_length_b 	12.152(2)
_cell_length_c 	13.304(1)
_cell_angle_alpha 	90.00
_cell_angle_beta 	90.00
_cell_angle_gamma 	90.00
_cell_volume 	1153.4(3)
_cell_formula_units_Z 	8
_exptl_crystal_density_diffrn 	1.453
_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
 O1A 1 0.2134(3) 0.5948(2) 0.5621(2) 0.0531(6)
 H1A 1 0.2332(54) 0.6623(33) 0.5598(31) 0.074(11)
 O2A 1 0.1517(3) 0.73941(15) 0.7191(2) 0.0553(6)
 O3A 1 0.0906(3) 0.41124(15) 0.7623(2) 0.0470(5)
 C1A 1 0.1887(5) 0.3624(3) 0.5975(3) 0.0547(8)
 H1AC 1 0.2397(68) 0.3916(36) 0.5346(39) 0.105(16)
 H1AB 1 0.0791(67) 0.3167(41) 0.5924(40) 0.111(16)
 H1AA 1 0.2825(71) 0.3127(34) 0.6245(38) 0.094(14)
 C2A 1 0.1470(4) 0.4507(2) 0.6710(2) 0.0399(6)
 C3A 1 0.1627(4) 0.5603(2) 0.6546(2) 0.0376(6)
 C4A 1 0.1291(4) 0.6384(2) 0.7343(2) 0.0391(6)
 C5A 1 0.0717(4) 0.5912(2) 0.8281(2) 0.0447(6)
 H5A 1 0.0402(42) 0.6366(27) 0.8847(28) 0.052(8)
 C6A 1 0.0530(4) 0.4831(2) 0.8370(2) 0.0478(7)
 H6A 1 0.0127(43) 0.4433(24) 0.8975(26) 0.046(8)
 O1B 1 0.1688(4) 0.9359(2) 0.8214(2) 0.0596(7)
 H1B 1 0.1619(56) 0.8700(38) 0.8219(38) 0.089(15)
 O2B 1 0.1717(3) 0.78859(15) 0.9773(2) 0.0536(6)
 O3B 1 0.1092(3) 1.1131(2) 1.0343(2) 0.0535(6)
 C1B 1 0.1383(8) 1.1684(3) 0.8642(4) 0.0675(11)
 H1BC 1 0.0372(65) 1.2107(38) 0.8727(41) 0.109(18)
 H1BB 1 0.2451(75) 1.2098(38) 0.8712(44) 0.122(18)
 H1BA 1 0.1430(56) 1.1423(38) 0.7951(37) 0.086(15)
 C2B 1 0.1320(4) 1.0771(2) 0.9381(2) 0.0443(7)
 C3B 1 0.1482(4) 0.9691(2) 0.9174(2) 0.0401(6)
 C4B 1 0.1483(4) 0.8877(2) 0.9972(2) 0.0394(6)
 C5B 1 0.1200(5) 0.9318(3) 1.0956(2) 0.0501(8)
 H5B 1 0.1202(47) 0.8860(28) 1.1443(26) 0.054(10)
 C6B 1 0.1011(5) 1.0393(3) 1.1093(2) 0.0550(8)
 H6B 1 0.0720(45) 1.0725(26) 1.1709(28) 0.051(8)