#------------------------------------------------------------------------------ #$Date: 2020-02-10 12:54:02 +0200 (Mon, 10 Feb 2020) $ #$Revision: 247992 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/72/1557276.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_1557276 loop_ _publ_author_name 'Butts, Craig P.' 'Eberson, Lennart' 'Gonzales-Luque, Remedios' 'Hartshorn, Chris M.' 'Hartshorn, Michael P.' 'Merchan, Manuela' 'Robinson, Ward T.' 'Roos, Bjorn O.' 'Vallance, Claire' 'Wood, Bryan R.' _publ_section_title ; Photochemical Nitration by Tetranitromethane. Part XL. Regiochemistry of Trinitromethyl Attachment in the Photolysis of Benzofuran with Tetranitromethane ; _journal_name_full 'Acta Chemica Scandinavica' _journal_page_first 984 _journal_page_last 999 _journal_paper_doi 10.3891/acta.chem.scand.51-0984 _journal_volume 51 _journal_year 1997 _chemical_formula_sum 'C9 H6 N2 O5' _chemical_formula_weight 222.16 _chemical_name_common ; Nitronic ester ; _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90. _cell_angle_beta 101.20(1) _cell_angle_gamma 90. _cell_formula_units_Z 4 _cell_length_a 9.809(1) _cell_length_b 5.355(1) _cell_length_c 17.100(2) _cell_volume 881.1(2) _diffrn_ambient_temperature 153 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 0.140 _exptl_crystal_density_diffrn 1.675 _refine_ls_number_reflns 1244 _refine_ls_R_factor_gt 0.031 _refine_ls_wR_factor_gt 0.091 _cod_data_source_file Acta-Chem-Scand-1997-51-984-3.cif _cod_data_source_block 1 _cod_original_cell_volume 881.1(1) _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 1557276 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+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 0.90110(10) 0.2339(2) 0.44460(10) 1.000 0.0310(10) . . . . O11 O Uiso 0.46400(10) -0.3442(3) 0.26960(10) 1.000 0.0460(10) . . . . O12 O Uiso 0.56220(10) -0.4996(2) 0.38490(10) 1.000 0.0430(10) . . . . O21 O Uiso 0.56840(10) 0.1073(3) 0.23570(10) 1.000 0.0410(10) . . . . O22 O Uiso 0.77310(10) 0.1866(2) 0.31610(10) 1.000 0.0330(10) . . . . N1 N Uiso 0.55220(10) -0.3431(3) 0.33100(10) 1.000 0.0330(10) . . . . N2 N Uiso 0.65050(10) 0.0351(3) 0.29440(10) 1.000 0.0290(10) . . . . C2 C Uiso 0.8652(2) 0.0632(3) 0.38120(10) 1.000 0.0270(10) . . . . C3 C Uiso 0.7793(2) -0.1505(3) 0.40840(10) 1.000 0.0250(10) . . . . C3A C Uiso 0.7560(2) -0.0532(3) 0.48800(10) 1.000 0.0250(10) . . . . C4 C Uiso 0.6822(2) -0.1477(3) 0.54290(10) 1.000 0.0300(10) . . . . C5 C Uiso 0.6883(2) -0.0190(3) 0.61390(10) 1.000 0.0340(10) . . . . C6 C Uiso 0.7652(2) 0.1991(4) 0.62930(10) 1.000 0.0350(10) . . . . C7 C Uiso 0.8372(2) 0.2980(3) 0.57410(10) 1.000 0.0310(10) . . . . C7A C Uiso 0.8294(2) 0.1661(3) 0.50430(10) 1.000 0.0260(10) . . . . C8 C Uiso 0.6560(2) -0.1527(3) 0.34340(10) 1.000 0.0260(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' N N 0.0061 0.0033 ' 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 C2 O1 C7A 107.93(12) . . . yes N2 O22 C2 107.83(12) . . . yes O11 N1 O12 125.25(15) . . . yes O11 N1 C8 119.73(16) . . . yes O12 N1 C8 115.01(14) . . . yes O21 N2 O22 114.73(15) . . . yes O21 N2 C8 135.32(15) . . . yes O22 N2 C8 109.95(14) . . . yes O1 C2 O22 108.69(13) . . . yes O1 C2 C3 108.55(14) . . . yes O22 C2 C3 105.89(14) . . . yes C2 C3 C3A 101.65(13) . . . no C2 C3 C8 101.20(14) . . . no C3A C3 C8 115.77(16) . . . no C3 C3A C4 132.20(15) . . . no C3 C3A C7A 108.10(15) . . . no C4 C3A C7A 119.66(16) . . . no C3A C4 C5 118.13(16) . . . no C4 C5 C6 120.91(17) . . . no C5 C6 C7 121.43(16) . . . no C6 C7 C7A 116.34(16) . . . no O1 C7A C3A 113.06(15) . . . yes O1 C7A C7 123.36(16) . . . yes C3A C7A C7 123.50(17) . . . no N1 C8 N2 121.09(16) . . . yes N1 C8 C3 125.06(15) . . . yes N2 C8 C3 113.81(15) . . . yes 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 C2 1.410(2) . . yes O1 C7A 1.396(2) . . yes O11 N1 1.224(2) . . yes O12 N1 1.236(2) . . yes O21 N2 1.221(2) . . yes O22 N2 1.4383(17) . . yes O22 C2 1.450(2) . . yes N1 C8 1.427(2) . . yes N2 C8 1.303(2) . . yes C2 C3 1.545(3) . . no C3 C3A 1.516(2) . . no C3 C8 1.475(3) . . no C3A C4 1.388(3) . . no C3A C7A 1.377(2) . . no C4 C5 1.387(2) . . no C5 C6 1.388(3) . . no C6 C7 1.389(3) . . no C7 C7A 1.376(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 C7A O1 C2 O22 106.39(15) . . . . no C7A O1 C2 C3 -8.34(18) . . . . no C2 O1 C7A C3A 5.2(2) . . . . no C2 O1 C7A C7 -178.01(17) . . . . no C2 O22 N2 O21 -174.36(14) . . . . no C2 O22 N2 C8 4.83(18) . . . . no N2 O22 C2 O1 -126.60(14) . . . . no N2 O22 C2 C3 -10.15(17) . . . . no O11 N1 C8 N2 7.1(2) . . . . no O11 N1 C8 C3 -170.48(16) . . . . no O12 N1 C8 N2 -174.18(15) . . . . no O12 N1 C8 C3 8.2(2) . . . . no O21 N2 C8 N1 4.2(3) . . . . no O21 N2 C8 C3 -177.95(19) . . . . no O22 N2 C8 N1 -174.76(14) . . . . no O22 N2 C8 C3 3.1(2) . . . . no O1 C2 C3 C3A 8.13(18) . . . . no O1 C2 C3 C8 127.70(15) . . . . no O22 C2 C3 C3A -108.41(15) . . . . no O22 C2 C3 C8 11.16(17) . . . . no C2 C3 C3A C4 177.2(2) . . . . no C2 C3 C3A C7A -5.04(19) . . . . no C8 C3 C3A C4 68.5(3) . . . . no C8 C3 C3A C7A -113.70(18) . . . . no C2 C3 C8 N1 168.76(16) . . . . no C2 C3 C8 N2 -9.0(2) . . . . no C3A C3 C8 N1 -82.3(2) . . . . no C3A C3 C8 N2 99.92(19) . . . . no C3 C3A C4 C5 175.94(19) . . . . no C7A C3A C4 C5 -1.6(3) . . . . no C3 C3A C7A O1 0.3(2) . . . . no C3 C3A C7A C7 -176.49(17) . . . . no C4 C3A C7A O1 178.42(16) . . . . no C4 C3A C7A C7 1.6(3) . . . . no C3A C4 C5 C6 0.5(3) . . . . no C4 C5 C6 C7 0.8(3) . . . . no C5 C6 C7 C7A -0.9(3) . . . . no C6 C7 C7A O1 -176.81(17) . . . . no C6 C7 C7A C3A -0.3(3) . . . . no