#------------------------------------------------------------------------------ #$Date: 2015-04-02 14:22:18 +0300 (Thu, 02 Apr 2015) $ #$Revision: 134621 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/36/2003635.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2003635 loop_ _publ_author_name 'Brown, S. D.' 'Burgess, J.' 'Fawcett, J.' 'Parsons, S. A.' 'Russell, D. R.' 'Waltham, E.' _publ_section_title ; Three Polymorphic Forms of 2-Ethyl-3-hydroxy-4-pyranone (Ethyl Maltol) ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1335 _journal_page_last 1338 _journal_paper_doi 10.1107/S010827019401423X _journal_volume 51 _journal_year 1995 _chemical_compound_source 'see text' _chemical_formula_sum 'C7 H8 O3' _chemical_formula_weight 140.1 _space_group_IT_number 148 _symmetry_cell_setting rhombohedral _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _atom_type_scat_source IntTabC _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 18 _cell_length_a 20.828(3) _cell_length_b 20.828(3) _cell_length_c 7.832(2) _cell_measurement_reflns_used 27 _cell_measurement_temperature 293 _cell_measurement_theta_max 12.4 _cell_measurement_theta_min 5.4 _cell_volume 2942.4(10) _diffrn_measurement_device 'Siemens P4' _diffrn_measurement_method \w _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0165 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_l_max 1 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 5053 _diffrn_reflns_theta_max 22.5 _diffrn_standards_decay_% 2 _diffrn_standards_interval_count 100 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.112 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.423 _exptl_crystal_description plate _exptl_crystal_size_max 0.43 _exptl_crystal_size_mid 0.36 _exptl_crystal_size_min 0.18 _refine_diff_density_max 0.18 _refine_diff_density_min -0.18 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.21 _refine_ls_hydrogen_treatment noref _refine_ls_number_parameters 91 _refine_ls_number_reflns 1024 _refine_ls_R_factor_obs 0.0408 _refine_ls_shift/esd_max 0.001 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(F)+0.0013F^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.057 _reflns_number_observed 1024 _reflns_number_total 1425 _reflns_observed_criterion F>4\s(F) _[local]_cod_data_source_file as1151.cif _[local]_cod_data_source_block as1151b _[local]_cod_cif_authors_sg_H-M 'R -3' _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0013F^2^]' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(F)+0.0013F^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 2942.0(10) _cod_database_code 2003635 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 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 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C(3) O(3) C(7) 119.3(2) C(1) C(2) C(3) 112.4(2) O(3) C(3) C(2) 112.0(2) O(3) C(3) C(4) 121.1(2) C(2) C(3) C(4) 126.9(2) O(1) C(4) C(3) 118.5(2) O(1) C(4) C(5) 120.2(2) C(3) C(4) C(5) 121.3(2) O(2) C(5) C(4) 121.3(2) O(2) C(5) C(6) 124.7(2) C(4) C(5) C(6) 114.0(2) C(5) C(6) C(7) 121.3(2) O(3) C(7) C(6) 123.1(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O(1) C(4) . 1.347(3) yes O(2) C(5) . 1.235(2) yes O(3) C(3) . 1.355(3) yes O(3) C(7) . 1.334(2) yes C(1) C(2) . 1.511(3) yes C(2) C(3) . 1.471(2) yes C(3) C(4) . 1.344(3) yes C(4) C(5) . 1.434(2) yes C(5) C(6) . 1.428(3) yes C(6) C(7) . 1.318(3) yes O(1) O(2) 17_544 2.6760(10) yes