#------------------------------------------------------------------------------ #$Date: 2020-04-29 11:43:00 +0300 (Wed, 29 Apr 2020) $ #$Revision: 251271 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/79/1557954.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_1557954 loop_ _publ_author_name 'Eberson, Lennart' 'Hartshorn, Michael P.' 'Robinson, Ward T.' 'Timmerman-Vaughan, David J.' _publ_section_title ; Photochemical Nitration by Tetranitromethane. Part XXIV. Adduct Formation in the Photochemical Reaction of 1,4,6,7-Tetramethylnaphthalene; Some Rearrangement Studies of 1,4,6,7-Tetramethyl-r-1-nitro-t-4-trinitromethyl-1,4-dihydronaphthalene and Evidence for Inverted Spin Trapping of Trinitromethanide Ion ; _journal_name_full 'Acta Chemica Scandinavica' _journal_page_first 571 _journal_page_last 584 _journal_paper_doi 10.3891/acta.chem.scand.49-0571 _journal_volume 49 _journal_year 1995 _chemical_formula_sum 'C14 H18 O2' _chemical_formula_weight 218.28 _chemical_name_common ; 1,4,6,7-Tetramethy1-1,2-dihydronaphthalene-r-1,c-2-diol ; _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 104.08(3) _cell_angle_beta 100.04(3) _cell_angle_gamma 94.96(3) _cell_formula_units_Z 2 _cell_length_a 5.264(1) _cell_length_b 8.505(2) _cell_length_c 13.864(3) _cell_volume 587.4(2) _diffrn_ambient_temperature 130 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 0.081 _exptl_crystal_density_diffrn 1.234 _refine_ls_number_reflns 1798 _refine_ls_R_factor_gt 0.043 _refine_ls_wR_factor_ref 0.114 _cod_data_source_file Acta-Chem-Scand-1995-49-571-2.cif _cod_data_source_block 2 _cod_database_code 1557954 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O Uiso 0.7039(2) 0.38630(10) 0.92170(10) 1.000 0.0240(10) . . . . O2 O Uiso 0.1790(2) 0.45180(10) 0.87870(10) 1.000 0.0240(10) . . . . C1 C Uiso 0.4928(3) 0.2554(2) 0.87400(10) 1.000 0.0170(10) . . . . C2 C Uiso 0.2717(3) 0.3209(2) 0.81410(10) 1.000 0.0170(10) . . . . C3 C Uiso 0.3575(3) 0.3764(2) 0.72880(10) 1.000 0.0200(10) . . . . C4 C Uiso 0.5143(3) 0.2968(2) 0.67450(10) 1.000 0.0180(10) . . . . C4A C Uiso 0.6150(3) 0.1535(2) 0.70240(10) 1.000 0.0170(10) . . . . C5 C Uiso 0.7365(3) 0.0445(2) 0.63860(10) 1.000 0.0190(10) . . . . C6 C Uiso 0.8487(3) -0.0839(2) 0.66650(10) 1.000 0.0200(10) . . . . C7 C Uiso 0.8347(3) -0.1076(2) 0.76240(10) 1.000 0.0210(10) . . . . C8 C Uiso 0.7101(3) -0.0010(2) 0.82540(10) 1.000 0.0200(10) . . . . C8A C Uiso 0.6014(3) 0.1292(2) 0.79860(10) 1.000 0.0160(10) . . . . C9 C Uiso 0.3669(3) 0.1894(2) 0.95590(10) 1.000 0.0220(10) . . . . C10 C Uiso 0.5998(3) 0.3510(2) 0.58810(10) 1.000 0.0240(10) . . . . C11 C Uiso 0.9956(3) -0.1892(2) 0.59760(10) 1.000 0.0270(10) . . . . C12 C Uiso 0.9574(3) -0.2426(2) 0.79790(10) 1.000 0.0290(10) . . . . loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 C1 C2 109.34(13) . . . yes O1 C1 C8A 106.05(13) . . . yes O1 C1 C9 111.73(11) . . . yes C2 C1 C8A 108.25(11) . . . no C2 C1 C9 105.18(12) . . . no C8A C1 C9 116.16(14) . . . no O2 C2 C1 111.25(11) . . . yes O2 C2 C3 109.97(14) . . . yes C1 C2 C3 111.05(13) . . . no C2 C3 C4 122.01(15) . . . no C3 C4 C4A 118.66(14) . . . no C3 C4 C10 122.35(15) . . . no C4A C4 C10 118.95(14) . . . no C4 C4A C5 122.19(13) . . . no C4 C4A C8A 119.53(14) . . . no C5 C4A C8A 118.20(15) . . . no C4A C5 C6 122.98(13) . . . no C5 C6 C7 118.60(14) . . . no C5 C6 C11 120.44(13) . . . no C7 C6 C11 120.87(15) . . . no C6 C7 C8 118.56(15) . . . no C6 C7 C12 121.11(14) . . . no C8 C7 C12 120.31(13) . . . no C7 C8 C8A 123.09(13) . . . no C1 C8A C4A 119.41(15) . . . no C1 C8A C8 121.76(13) . . . no C4A C8A C8 118.55(14) . . . no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C1 1.443(2) . . yes O2 C2 1.429(2) . . yes C1 C2 1.535(2) . . no C1 C8A 1.530(2) . . no C1 C9 1.597(2) . . no C2 C3 1.499(2) . . no C3 C4 1.331(2) . . no C4 C4A 1.478(2) . . no C4 C10 1.507(2) . . no C4A C5 1.397(2) . . no C4A C8A 1.411(2) . . no C5 C6 1.389(2) . . no C6 C7 1.406(2) . . no C6 C11 1.508(2) . . no C7 C8 1.390(2) . . no C7 C12 1.507(2) . . no C8 C8A 1.388(2) . . no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 C1 C2 O2 -58.85(16) . . . . no O1 C1 C2 C3 64.00(16) . . . . no C8A C1 C2 O2 -173.96(13) . . . . no C8A C1 C2 C3 -51.11(18) . . . . no C9 C1 C2 O2 61.27(16) . . . . no C9 C1 C2 C3 -175.89(13) . . . . no O1 C1 C8A C4A -81.38(17) . . . . no O1 C1 C8A C8 92.41(18) . . . . no C2 C1 C8A C4A 35.9(2) . . . . no C2 C1 C8A C8 -150.35(16) . . . . no C9 C1 C8A C4A 153.83(14) . . . . no C9 C1 C8A C8 -32.4(2) . . . . no O2 C2 C3 C4 161.37(14) . . . . no C1 C2 C3 C4 37.8(2) . . . . no C2 C3 C4 C4A -2.6(2) . . . . no C2 C3 C4 C10 179.51(14) . . . . no C3 C4 C4A C5 167.03(16) . . . . no C3 C4 C4A C8A -16.3(2) . . . . no C10 C4 C4A C5 -15.0(2) . . . . no C10 C4 C4A C8A 161.60(15) . . . . no C4 C4A C5 C6 175.26(15) . . . . no C8A C4A C5 C6 -1.4(2) . . . . no C4 C4A C8A C1 -2.5(2) . . . . no C4 C4A C8A C8 -176.47(15) . . . . no C5 C4A C8A C1 174.28(15) . . . . no C5 C4A C8A C8 0.3(2) . . . . no C4A C5 C6 C7 1.4(2) . . . . no C4A C5 C6 C11 -175.11(15) . . . . no C5 C6 C7 C8 -0.3(2) . . . . no C5 C6 C7 C12 -178.74(15) . . . . no C11 C6 C7 C8 176.22(15) . . . . no C11 C6 C7 C12 -2.2(2) . . . . no C6 C7 C8 C8A -0.8(2) . . . . no C12 C7 C8 C8A 177.66(15) . . . . no C7 C8 C8A C1 -173.04(15) . . . . no C7 C8 C8A C4A 0.8(2) . . . . no