#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/36/2003673.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_2003673 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 1330 _journal_page_last 1333 _publ_section_title ; 2,3-Dideoxy-D-erythro-hex-2-enono-1,5-lactone and 1,4-lactone obtained from Tri-O-acetyl-D-glucal ; _chemical_formula_sum 'C6 H8 O4' _chemical_formula_weight 144.12 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.558(1) _cell_length_b 4.747(1) _cell_length_c 8.150(2) _cell_angle_alpha 76.92(2) _cell_angle_beta 75.61(2) _cell_angle_gamma 82.17(2) _cell_volume 165.78(6) _cell_formula_units_Z 1 _exptl_crystal_density_diffrn 1.444 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 8 _cell_measurement_theta_max 15 _exptl_absorpt_coefficient_mu 0.123 _cell_measurement_temperature 293(2) _exptl_crystal_description 'Transparent needles' _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.22 _exptl_crystal_colour Colourless _chemical_compound_source ? _diffrn_measurement_device 'Siemens P4 4-circle diffractometer' _diffrn_measurement_method '\q-2\q scans' _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 1153 _reflns_number_total 1153 _reflns_number_observed 915 _reflns_observed_criterion >2sigma(I) _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_theta_max 29.97 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_standards_number 3 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0372 _refine_ls_wR_factor_obs 0.0916 _refine_ls_wR_factor_all 0.0944 _refine_ls_goodness_of_fit_obs 1.046 _refine_ls_goodness_of_fit_all 0.946 _refine_ls_number_reflns 1153 _refine_ls_number_parameters 123 _refine_ls_hydrogen_treatment refall _refine_ls_weighting_scheme ;calc w = 1/[\s^2^(Fo^2^) + (0.0623P)^2^ + 0.0000P] where P = (Fo^2^ + 2Fc^2^)/3 ; _refine_ls_shift/esd_max 0.000 _refine_diff_density_max 0.210 _refine_diff_density_min -0.184 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag 'C' 'C' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0033 0.001 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.006 _refine_ls_abs_structure_details 'Flack (1983)' _refine_ls_abs_structure_Flack -1.18(150) 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 O1 1 0.0016(4) 1.0357(3) 0.3963(2) 0.0427(5) O2 1 -0.2950(6) 1.0448(5) 0.6571(2) 0.0745(7) O3 1 0.4817(5) 0.5988(4) 0.1053(2) 0.0515(5) O4 1 0.3391(4) 1.1911(4) -0.0442(2) 0.0477(5) C1 1 -0.0826(7) 0.9249(5) 0.5688(3) 0.0478(6) C2 1 0.1187(8) 0.6690(6) 0.6104(4) 0.0558(7) C3 1 0.3220(8) 0.6302(6) 0.4686(4) 0.0526(7) C4 1 0.2669(6) 0.8631(5) 0.3212(3) 0.0370(5) C5 1 0.2037(6) 0.7533(5) 0.1723(3) 0.0381(5) C6 1 0.1122(7) 0.9958(6) 0.0339(3) 0.0438(6) H2A 1 0.1080(74) 0.5661(74) 0.7111(45) 0.052(8) H3A 1 0.4924(97) 0.4917(96) 0.4542(45) 0.065(10) H4A 1 0.4360(70) 0.9921(60) 0.2762(33) 0.033(6) H5A 1 0.0454(78) 0.6149(70) 0.2195(35) 0.044(8) H6A 1 -0.0545(106) 1.0925(89) 0.0774(48) 0.076(12) H6B 1 0.0540(71) 0.9312(60) -0.0513(41) 0.049(8) H3B 1 0.4233(106) 0.4830(105) 0.0604(53) 0.089(14) H4B 1 0.4531(76) 1.1080(70) -0.0967(42) 0.060(10) loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 O1 0.0495(11) 0.0068(8) -0.0001(7) 0.0430(9) -0.0090(7) 0.0287(7) O2 0.084(2) 0.0046(14) 0.0096(11) 0.090(2) -0.0282(10) 0.0408(10) O3 0.0442(11) 0.0069(9) -0.0033(9) 0.0510(10) -0.0294(9) 0.0604(11) O4 0.0571(12) 0.0000(9) 0.0066(8) 0.0461(9) -0.0145(7) 0.0328(8) C1 0.061(2) -0.0086(14) -0.0042(12) 0.0537(13) -0.0112(10) 0.0285(10) C2 0.080(2) -0.0069(15) -0.0184(13) 0.0547(13) -0.0001(10) 0.0324(11) C3 0.060(2) 0.005(2) -0.0250(14) 0.0494(15) -0.0096(12) 0.0523(14) C4 0.0378(14) -0.0001(11) -0.0039(10) 0.0380(11) -0.0082(8) 0.0327(10) C5 0.0324(12) -0.0029(11) -0.0001(10) 0.0435(12) -0.0166(9) 0.0381(10) C6 0.043(2) 0.0024(13) -0.0080(11) 0.0567(15) -0.0144(11) 0.0326(10) _cod_database_code 2003673