#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2003635.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_2003635
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year        1995
_journal_page_first    	1335
_journal_page_last    	1338
_publ_section_title
;
Three Polymorphic Forms of 2-Ethyl-3-hydroxy-4-pyranone (Ethyl Maltol)
;
_chemical_formula_sum    	'C7 H8 O3'
_chemical_formula_weight    	140.1
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_[local]_cod_cif_authors_sg_H-M  'R -3'
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    'y,y-x,-z'
    'x-y,x,-z'
    '-x,-y,-z'
    '-y,-y+x,z'
    '-x+y,-x,z'
    '2/3+x,1/3+y,1/3+z'
    '2/3+y,1/3+y-x,1/3-z'
    '2/3+x-y,1/3+x,1/3-z' '2/3-x,1/3-y,1/3-z'
    '2/3-y,1/3-y+x,1/3+z' '2/3-x+y,1/3-x,1/3+z'
    '1/3+x,2/3+y,2/3+z'
    '1/3+y,2/3+y-x,2/3-z'
    '1/3+x-y,2/3+x,2/3-z' '1/3-x,2/3-y,2/3-z'
    '1/3-y,2/3-y+x,2/3+z' '1/3-x+y,2/3-x,2/3+z'
_cell_length_a    	20.828(3)
_cell_length_b    	20.828(3)
_cell_length_c    	7.832(2)
_cell_angle_alpha    	90
_cell_angle_beta    	90
_cell_angle_gamma    	120
_cell_volume    	2942(1)
_cell_formula_units_Z    	18
_exptl_crystal_density_diffrn    	1.423
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	27
_cell_measurement_theta_min    	5.4
_cell_measurement_theta_max    	12.4
_exptl_absorpt_coefficient_mu    	0.112
_cell_measurement_temperature    	293
_exptl_crystal_description    	'plate'
_exptl_crystal_size_max    	0.43
_exptl_crystal_size_mid    	0.36
_exptl_crystal_size_min    	0.18
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'colourless'
_chemical_compound_source    	'see text'
_diffrn_measurement_device    	'Siemens P4'
_diffrn_measurement_method    	'\w'
_exptl_absorpt_correction_type    	'none'
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	5053
_reflns_number_total    	1425
_reflns_number_observed    	1024
_reflns_observed_criterion    	F>4\s(F)
_diffrn_reflns_av_R_equivalents    	0.0165
_diffrn_reflns_theta_max    	22.5
_diffrn_reflns_limit_h_min    	-26
_diffrn_reflns_limit_h_max    	26
_diffrn_reflns_limit_k_min    	-26
_diffrn_reflns_limit_k_max    	26
_diffrn_reflns_limit_l_min    	-9
_diffrn_reflns_limit_l_max    	1
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	100
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	2
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.0408
_refine_ls_wR_factor_obs    	0.057
_refine_ls_goodness_of_fit_obs    	1.21
_refine_ls_number_reflns    	1024
_refine_ls_number_parameters    	91
_refine_ls_hydrogen_treatment    	'noref'
_refine_ls_weighting_scheme    	'1/[\s^2^(F)+0.0013F^2^]'
_refine_ls_shift/esd_max    	0.001
_refine_diff_density_max    	0.18
_refine_diff_density_min    	-0.18
_refine_ls_extinction_method    	'none'
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	'IntTabC'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    O(1) .4739(1) .1203(1) .0639(2) 0.047(1)
    O(2) .3898(1) -.0075(1) .2488(2) 0.048(1)
    O(3) .6074(1) .0683(1) .1774(2) 0.045(1)
    C(1) .6825(1) .2319(1) .1286(3) 0.061(1)
    C(2) .6284(1) .1708(1) .0123(3) 0.046(1)
    C(3) .5750(1) .1045(1) .1074(2) 0.036(1)
    C(4) .5026(1) .0805(1) .1311(2) 0.033(1)
    C(5) .4564(1) .0147(1) .2275(2) 0.034(1)
    C(6) .4947(1) -.0206(1) .2947(3) 0.040(1)
    C(7) .5663(1) .0070(1) .2687(3) 0.045(1)
    H(1) .4269 .0950 .0445 0.080
    H(1A) .7165 .2744 .0630 0.080
    H(1B) .6555 .2457 .2054 0.080
    H(1C) .7096 .2140 .1929 0.080
    H(2B) .6555 .1576 -.0656 0.080
    H(2A) .6019 .1890 -.0532 0.080
    H(6) .4675 -.0651 .3606 0.080
    H(7) .5902 -.0179 .3176 0.080
_cod_database_code 2003635