#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/55/2005574.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_2005574 loop_ _publ_author_name 'Pinkerton, A. A.' 'le Drian, C.' 'Vogel, P.' _publ_section_title ; Torturing the 7-Oxabicyclo[2.2.1]heptane Skeleton with an Oxetane Ring: 4,7-Dioxatricyclo[3.2.1.0^3,6^]octane at 190K ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2927 _journal_page_last 2929 _journal_paper_doi 10.1107/S010827019600889X _journal_volume 52 _journal_year 1996 _chemical_formula_sum 'C6 H8 O2' _chemical_formula_weight 112.13 _space_group_crystal_system monoclinic _space_group_IT_number 12 _space_group_name_Hall '-P 2y' _space_group_name_H-M_alt 'P 1 2/m 1' _atom_type_scat_source IntTabIV _cell_angle_alpha 90.00 _cell_angle_beta 98.86(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 9.634(3) _cell_length_b 6.5478(8) _cell_length_c 8.474(1) _cell_measurement_reflns_used 25 _cell_measurement_temperature 190 _cell_measurement_theta_max 18 _cell_measurement_theta_min 16 _cell_volume 528.17(19) _computing_cell_refinement CAD4 _computing_data_collection CAD4_(Enraf-Nonius,_1977) _computing_data_reduction PROCESS_MolEN_(Fair,_1990) _computing_molecular_graphics ORTEPII_(Johnson,_1976) _computing_publication_material CIF_VAX_MolEN _computing_structure_refinement LSFM_MolEN _computing_structure_solution Direct_methods_(MULTAN;_Main_et_al.,_1980) _diffrn_ambient_temperature 190 _diffrn_measurement_device Enraf_Nonius_CAD4 _diffrn_measurement_method \q/2\q _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.70930 _diffrn_reflns_av_R_equivalents 0.018 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 1106 _diffrn_reflns_theta_max 25.90 _diffrn_reflns_theta_min 2.43 _diffrn_standards_decay_% 2.6 _diffrn_standards_interval_time 50 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.098 _exptl_absorpt_correction_T_max 0.999 _exptl_absorpt_correction_T_min 0.976 _exptl_absorpt_correction_type 'empirical via \y scans (North, Phillips & Mathews, 1968)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.41 _exptl_crystal_description 'irregular plate' _exptl_crystal_F_000 232 _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.25 _refine_diff_density_max 0.23 _refine_diff_density_min -0.17 _refine_ls_extinction_coef 0.25E-04 _refine_ls_extinction_method isotropic_(Zachariasen,_1963) _refine_ls_goodness_of_fit_obs 2.81 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 62 _refine_ls_number_reflns 508 _refine_ls_number_restraints 14 _refine_ls_R_factor_all 0.035 _refine_ls_R_factor_obs 0.032 _refine_ls_shift/esd_max 0.002 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0004Fo^4^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.051 _reflns_number_observed 508 _reflns_number_total 555 _reflns_observed_criterion >3.0\s(I) _cod_data_source_file bk1244.cif _cod_data_source_block 1 _cod_depositor_comments ; Changing the space group from '-P 2y' to '-C 2y' after consulting the original publication. All related space group information was changed accordingly. The Z value was also changed back from '2' to '4'. Antanas Vaitkus, 2017-07-07 The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '4Fo^2^/[\s^2^(Fo^2^) + 0.0004Fo^4^]' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0004Fo^4^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 528.2(3) _cod_original_sg_symbol_H-M ' C 2/m' _cod_database_code 2005574 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y,-z 3 -x,-y,-z 4 x,-y,z 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 0.0181(5) 0.0428(7) 0.0401(5) 0.0000 0.0049(4) 0.0000 O7 0.0191(5) 0.0435(6) 0.0307(5) 0.0000 -0.0007(4) 0.0000 C1 0.0269(7) 0.0392(9) 0.0234(6) 0.0000 0.0066(5) 0.0000 C2 0.0248(4) 0.0306(5) 0.0366(5) 0.0030(5) 0.0051(4) -0.0042(5) C3 0.0298(5) 0.0320(6) 0.0371(5) -0.0022(5) 0.0040(4) 0.0083(5) C4 0.0211(7) 0.0390(9) 0.0288(7) 0.0000 0.0070(5) 0.0000 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type O1 0.5187(1) 0.0000 0.2475(1) 0.0336(3) Uani O7 0.1876(1) 0.0000 0.1265(1) 0.0316(3) Uani C1 0.3253(2) 0.0000 0.0858(2) 0.0296(4) Uani C2 0.4136(1) -0.1557(2) 0.1945(1) 0.0306(3) Uani C3 0.3213(1) -0.1901(2) 0.3229(1) 0.0331(3) Uani C4 0.2292(1) 0.0000 0.2976(2) 0.0293(4) Uani H1 0.325(2) 0.0000 -0.029(2) 0.032(4) Uiso H2 0.453(1) -0.276(2) 0.147(1) 0.043(3) Uiso H3 0.264(2) -0.312(2) 0.302(1) 0.060(4) Uiso H4 0.376(1) -0.201(2) 0.430(1) 0.035(3) Uiso H5 0.147(2) 0.0000 0.351(2) 0.044(5) Uiso loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C2 O1 C2 3 88.69(8) y C1 O7 C4 . 96.80(10) y O7 C1 C2 . 107.78(9) y O7 C1 H1 . 112.0(10) y C2 C1 C2 3 82.92(9) y C2 C1 H1 . 121.1(6) y O1 C2 C1 . 90.88(8) y O1 C2 C3 . 109.71(9) y O1 C2 H2 . 113.0(7) y C1 C2 C3 . 101.28(9) y C1 C2 H2 . 119.8(7) y C3 C2 H2 . 118.4(8) y C2 C3 C4 . 99.80(10) y C2 C3 H3 . 111.7(8) y C2 C3 H4 . 112.3(7) y C4 C3 H3 . 110.1(9) y C4 C3 H4 . 114.2(7) y H3 C3 H4 . 109.0(10) y O7 C4 C3 . 101.94(8) y O7 C4 H5 . 110.0(10) y C3 C4 C3 3 109.50(10) y C3 C4 H5 . 115.6(4) y loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O1 C2 1.4580(10) y O7 C1 1.420(2) y O7 C4 1.443(2) y C1 C2 1.5390(10) y C1 H1 0.98(2) y C2 C3 1.524(2) y C2 H2 0.980(10) y C3 C4 1.5240(10) y C3 H3 0.97(2) y C3 H4 0.980(10) y C4 H5 0.97(2) y loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 10240786