#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2003636.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_2003636
_journal_name_full   'Acta Crystallographica'
_journal_year        1995
_journal_volume    	C51
_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
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,-y,-z'
_symmetry_space_group_name_H-M    	'P -1'
_cell_length_a    	7.144(3)
_cell_length_b    	7.641(2)
_cell_length_c    	7.700(4)
_cell_angle_alpha    	62.13(1)
_cell_angle_beta    	68.28(1)
_cell_angle_gamma    	76.39(1)
_cell_volume    	344.2(3)
_cell_formula_units_Z    	2
_exptl_crystal_density_diffrn    	1.352
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	19
_cell_measurement_theta_min    	5.5
_cell_measurement_theta_max    	12.4
_exptl_absorpt_coefficient_mu    	0.106
_cell_measurement_temperature    	293
_exptl_crystal_description    	'plate'
_exptl_crystal_size_max    	0.58
_exptl_crystal_size_mid    	0.41
_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    	1771
_reflns_number_total    	1431
_reflns_number_observed    	813
_reflns_observed_criterion    	F>4\s(F)
_diffrn_reflns_av_R_equivalents    	0.0182
_diffrn_reflns_theta_max    	27
_diffrn_reflns_limit_h_min    	-1
_diffrn_reflns_limit_h_max    	9
_diffrn_reflns_limit_k_min    	-8
_diffrn_reflns_limit_k_max    	8
_diffrn_reflns_limit_l_min    	-9
_diffrn_reflns_limit_l_max    	9
_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    	0.0519
_refine_ls_wR_factor_obs    	0.0733
_refine_ls_goodness_of_fit_obs    	1.10
_refine_ls_number_reflns    	813
_refine_ls_number_parameters    	91
_refine_ls_hydrogen_treatment    	'noref'
_refine_ls_weighting_scheme    	'1/[\s^2^(F)+0.0029F^2^]'
_refine_ls_shift/esd_max    	0.002
_refine_diff_density_max    	0.19
_refine_diff_density_min    	0.29
_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) .9536(3) .8984(3) .3314(3) 0.063(1)
    O(2) .7702(3) .9633(3) .0471(3) 0.067(1)
    O(3) .4772(3) .6941(3) .6553(3) 0.062(1)
    C(1) .8409(6) .4850(5) .8339(5) 0.079(2)
    C(2) .7483(5) .6929(5) .7665(4) 0.061(2)
    C(3) .6675(4) .7501(4) .5920(4) 0.050(1)
    C(4) .7665(4) .8418(4) .3888(4) 0.046(1)
    C(5) .6765(4) .8810(4) .2331(4) 0.047(1)
    C(6) .4766(4) .8202(4) .3112(5) 0.056(2)
    C(7) .3878(4) .7337(5) .5117(5) 0.062(2)
    H(1) 1.0354 .9178 .1914 0.080
    H(1A) .8901 .4539 .9462 0.080
    H(1B) .7414 .3954 .8782 0.080
    H(1C) .9511 .4718 .7212 0.080
    H(2B) .8228 .7950 .7292 0.080
    H(2A) .6319 .7286 .8835 0.080
    H(6) .4077 .8351 .2143 0.080
    H(7) .2626 .6911 .5702 0.080