#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2003634.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_2003634
_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'
    '1/2+x,1/2-y,1/2+z'
    '-x,-y,-z'
    '1/2-x,1/2+y,1/2-z'
_symmetry_space_group_name_H-M    	'P 21/n'
_cell_length_a    	4.867(2)
_cell_length_b    	6.895(2)
_cell_length_c    	20.200(6)
_cell_angle_alpha    	90
_cell_angle_beta    	95.23(1)
_cell_angle_gamma    	90
_cell_volume    	675.0(4)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.379
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	30
_cell_measurement_theta_min    	6.9
_cell_measurement_theta_max    	12.5
_exptl_absorpt_coefficient_mu    	0.108
_cell_measurement_temperature    	293
_exptl_crystal_description    	'block'
_exptl_crystal_size_max    	0.78
_exptl_crystal_size_mid    	0.34
_exptl_crystal_size_min    	0.17
_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    	1760
_reflns_number_total    	1100
_reflns_number_observed    	715
_reflns_observed_criterion    	F>4\s(F)
_diffrn_reflns_av_R_equivalents    	0.0389
_diffrn_reflns_theta_max    	25
_diffrn_reflns_limit_h_min    	-1
_diffrn_reflns_limit_h_max    	5
_diffrn_reflns_limit_k_min    	-1
_diffrn_reflns_limit_k_max    	8
_diffrn_reflns_limit_l_min    	-23
_diffrn_reflns_limit_l_max    	24
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	100
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	1
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.077
_refine_ls_wR_factor_obs    	0.104
_refine_ls_goodness_of_fit_obs    	1.83
_refine_ls_number_reflns    	715
_refine_ls_number_parameters    	91
_refine_ls_hydrogen_treatment    	'noref'
_refine_ls_weighting_scheme    	'1/[\s^2^(F)+0.0015F^2^]'
_refine_ls_shift/esd_max    	0.005
_refine_diff_density_max    	0.30
_refine_diff_density_min    	0.24
_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) .0753(9) .1371(5) .3406(2) 0.063(1)
    O(2) .1946(8) .4397(5) .2573(2) 0.062(1)
    O(3) -.3677(8) .5139(5) .3918(2) 0.062(1)
    C(1) -.1863(16) .2443(9) .5070(2) 0.079(2)
    C(2) -.3150(14) .1974(8) .4379(2) 0.064(2)
    C(3) -.2333(2) .3404(7) .3875(2) 0.052(2)
    C(4) -.0470(12) .3134(7) .3428(2) 0.049(2)
    C(5) .0206(11) .4667(7) .2986(2) 0.048(2)
    C(6) -.1167(12) .6457(7) .3070(2) 0.053(2)
    C(7) -.3051(14) .6586(8) .3510(2) 0.064(2)
    H(1) .1681 .1198 .3018 0.080
    H(1A) -.2434 .1481 .5372 0.080
    H(1B) .0112 .2439 .5079 0.080
    H(1C) -.2477 .3698 .5200 0.080
    H(2A) -.5124 .1953 .4375 0.080
    H(2B) -.2561 .0707 .4255 0.080
    H(6A) -.0754 .7569 .2811 0.080
    H(7B) -.4039 .7784 .3537 0.080