#------------------------------------------------------------------------------ #$Date: 2025-08-23 00:36:08 +0100 (Sat, 23 Aug 2025) $ #$Revision: 301880 $ #$URL: svn://www.crystallography.net/cod/cif/8/10/11/8101104.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_8101104 loop_ _publ_author_name 'Gream, G. E.' 'Kirkbride, P. K.' 'Tiekink, E. R. T.' _publ_section_title ; Crystal structure of 2RS-p-methoxyphenyl-8SR-5-phenyl-3,5,7-triazatricyclo [6.5.1.0^3,7^]tetradeca-9,11,13-triene-4,6-dione, C~24~H~21~N~3~O~3~ ; _journal_issue 4 _journal_name_full 'Zeitschrift f\"ur Kristallographie - New Crystal Structures' _journal_page_first 571 _journal_page_last 572 _journal_volume 216 _journal_year 2001 _chemical_formula_moiety 'C24 H21 N3 O3 ' _chemical_formula_structural 'C24 H21 N3 O3 ' _chemical_formula_sum 'C24 H21 N3 O3' _chemical_formula_weight 399.45 _space_group_IT_number 19 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 15.675(3) _cell_length_b 19.863(4) _cell_length_c 6.1999(27) _cell_measurement_temperature 293 _cell_volume 1930.4(8) _diffrn_ambient_temperature 293 _exptl_crystal_density_diffrn 1.374 _cod_original_formula_sum 'C24 H21 N3 O3 ' _cod_database_code 8101104 loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2-x, -y,1/2+z' '1/2+x,1/2-y, -z' ' -x,1/2+y,1/2-z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O4 O 0.0297(3) -0.07337(18) 0.7931(7) 0.0490(11) Uani 1 4 d . . . O6 O 0.1847(3) -0.00431(19) 0.2118(6) 0.0540(11) Uani 1 4 d . . . O24 O -0.3183(3) 0.0916(2) 0.7540(9) 0.0710(15) Uani 1 4 d . . . N3 N 0.0779(3) 0.0278(2) 0.6742(8) 0.0414(12) Uani 1 4 d . . . N5 N 0.1067(3) -0.0588(2) 0.4772(7) 0.0404(12) Uani 1 4 d . . . N7 N 0.1155(3) 0.05108(19) 0.4842(7) 0.0346(10) Uani 1 4 d . . . C1 C 0.0788(3) 0.1409(3) 0.7911(9) 0.0379(13) Uani 1 4 d . . . C2 C 0.0362(3) 0.0735(2) 0.8265(9) 0.0377(13) Uani 1 4 d . . . H2 H 0.0500 0.0584 0.9728 0.060(4) Uiso 1 4 calc R . . C4 C 0.0673(3) -0.0393(3) 0.6679(10) 0.0379(13) Uani 1 4 d . . . C6 C 0.1413(4) -0.0041(3) 0.3721(9) 0.0389(13) Uani 1 4 d . . . C8 C 0.1737(4) 0.1105(3) 0.5011(9) 0.0400(13) Uani 1 4 d . . . H8 H 0.2321 0.0962 0.4681 0.060(4) Uiso 1 4 calc R . . C9 C 0.1479(4) 0.1629(3) 0.3459(10) 0.0510(16) Uani 1 4 d . . . H2 H 0.1448 0.1477 0.2041 0.060(4) Uiso 1 4 calc R . . C10 C 0.1283(4) 0.2270(3) 0.3692(11) 0.0572(17) Uani 1 4 d . . . H10 H 0.1211 0.2487 0.2377 0.060(4) Uiso 1 4 calc R . . C11 C 0.1154(4) 0.2713(3) 0.5496(12) 0.0580(18) Uani 1 4 d . . . H11 H 0.1403 0.3136 0.5357 0.060(4) Uiso 1 4 calc R . . C12 C 0.0739(4) 0.2612(3) 0.7319(12) 0.0560(18) Uani 1 4 d . . . H12 H 0.0676 0.2977 0.8244 0.060(4) Uiso 1 4 calc R . . C13 C 0.0377(4) 0.1983(3) 0.7978(10) 0.0459(14) Uani 1 4 d . . . H13 H -0.0181 0.1982 0.8482 0.060(4) Uiso 1 4 calc R . . C14 C 0.1698(3) 0.1334(3) 0.7322(9) 0.0408(14) Uani 1 4 d . . . H14A H 0.1970 0.1006 0.8252 0.060(4) Uiso 1 4 calc R . . H14B H 0.1992 0.1761 0.7485 0.060(4) Uiso 1 4 calc R . . C21 C -0.0583(3) 0.0746(2) 0.8052(9) 0.0332(12) Uani 1 4 d . . . C22 C -0.0973(4) 0.0968(3) 0.6212(10) 0.0465(15) Uani 1 4 d . . . H22 H -0.0645 0.1087 0.5023 0.060(4) Uiso 1 4 calc R . . C23 C -0.1848(4) 0.1016(3) 0.6103(11) 0.0560(17) Uani 1 4 d . . . H23 H -0.2106 0.1170 0.4844 0.060(4) Uiso 1 4 calc R . . C24 C -0.2338(3) 0.0841(3) 0.7828(12) 0.0466(16) Uani 1 4 d . . . C24' C -0.3718(4) 0.0811(4) 0.9329(16) 0.090(3) Uani 1 4 d . . . H24A H -0.4300 0.0884 0.8913 0.060(4) Uiso 1 4 calc R . . H24B H -0.3566 0.1119 1.0459 0.060(4) Uiso 1 4 calc R . . H24C H -0.3652 0.0357 0.9835 0.060(4) Uiso 1 4 calc R . . C25 C -0.1968(4) 0.0610(3) 0.9641(11) 0.0523(17) Uani 1 4 d . . . H25 H -0.2299 0.0486 1.0822 0.060(4) Uiso 1 4 calc R . . C26 C -0.1095(4) 0.0558(3) 0.9724(10) 0.0491(16) Uani 1 4 d . . . H26 H -0.0843 0.0388 1.0968 0.060(4) Uiso 1 4 calc R . . C51 C 0.1190(4) -0.1276(2) 0.4207(9) 0.0355(13) Uani 1 4 d . . . C52 C 0.1530(3) -0.1704(2) 0.5698(9) 0.0407(14) Uani 1 4 d . . . H52 H 0.1672 -0.1548 0.7066 0.060(4) Uiso 1 4 calc R . . C53 C 0.1663(4) -0.2362(3) 0.5170(12) 0.0523(17) Uani 1 4 d . . . H53 H 0.1900 -0.2655 0.6175 0.060(4) Uiso 1 4 calc R . . C54 C 0.1449(4) -0.2589(3) 0.3181(12) 0.0588(18) Uani 1 4 d . . . H54 H 0.1533 -0.3039 0.2831 0.060(4) Uiso 1 4 calc R . . C55 C 0.1110(4) -0.2161(3) 0.1696(11) 0.0587(18) Uani 1 4 d . . . H55 H 0.0971 -0.2319 0.0328 0.060(4) Uiso 1 4 calc R . . C56 C 0.0974(4) -0.1497(3) 0.2207(10) 0.0494(15) Uani 1 4 d . . . H56 H 0.0738 -0.1204 0.1202 0.060(4) Uiso 1 4 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O4 0.051(3) 0.046(2) 0.050(2) 0.010(2) 0.012(2) -0.0001(18) O6 0.067(3) 0.047(2) 0.048(2) 0.000(2) 0.020(2) 0.002(2) O24 0.033(2) 0.075(3) 0.104(4) 0.014(3) 0.006(3) 0.001(2) N3 0.042(3) 0.039(2) 0.043(3) 0.005(2) 0.013(2) 0.003(2) N5 0.045(3) 0.036(2) 0.040(3) 0.001(2) 0.005(3) 0.002(2) N7 0.034(3) 0.035(2) 0.034(2) 0.001(2) 0.008(2) 0.0000(19) C1 0.038(3) 0.044(3) 0.032(3) -0.004(3) -0.003(3) -0.001(2) C2 0.041(3) 0.039(3) 0.033(3) -0.001(3) 0.003(3) 0.005(2) C4 0.032(3) 0.040(3) 0.042(3) 0.004(3) -0.004(3) 0.001(2) C6 0.038(3) 0.040(3) 0.039(3) 0.003(3) 0.001(3) 0.003(3) C8 0.031(3) 0.040(3) 0.049(3) 0.005(3) 0.005(3) -0.002(2) C9 0.063(4) 0.047(3) 0.043(3) 0.010(3) 0.003(4) -0.012(3) C10 0.072(5) 0.043(3) 0.056(4) 0.013(3) 0.002(4) -0.006(3) C11 0.055(4) 0.036(3) 0.084(5) 0.002(3) -0.002(4) -0.012(3) C12 0.049(4) 0.034(3) 0.084(5) -0.012(3) -0.004(4) -0.004(3) C13 0.042(3) 0.043(3) 0.052(4) -0.010(3) 0.003(3) -0.003(3) C14 0.032(3) 0.042(3) 0.049(4) -0.006(3) -0.004(3) -0.001(2) C21 0.031(3) 0.030(3) 0.038(3) -0.003(2) 0.002(3) 0.004(2) C22 0.041(4) 0.052(3) 0.046(4) 0.009(3) 0.006(3) -0.005(3) C23 0.048(4) 0.061(4) 0.059(4) 0.011(4) -0.002(4) -0.002(3) C24 0.034(3) 0.032(3) 0.074(5) 0.001(3) 0.001(3) -0.001(2) C24' 0.049(4) 0.078(5) 0.143(8) 0.004(5) 0.024(5) 0.010(4) C25 0.041(4) 0.052(3) 0.064(4) 0.004(4) 0.018(3) -0.001(3) C26 0.053(4) 0.046(3) 0.048(4) 0.006(3) 0.007(3) 0.004(3) C51 0.033(3) 0.034(3) 0.039(3) 0.003(2) 0.006(3) 0.001(2) C52 0.039(3) 0.038(3) 0.045(3) 0.002(2) -0.003(3) 0.002(2) C53 0.056(4) 0.039(3) 0.063(4) 0.011(3) 0.011(3) 0.005(3) C54 0.062(4) 0.036(3) 0.078(5) -0.006(4) 0.016(4) -0.009(3) C55 0.063(4) 0.058(4) 0.055(4) -0.015(3) 0.001(4) -0.014(3) C56 0.048(4) 0.055(4) 0.045(3) 0.002(3) -0.004(3) -0.001(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O4 C4 1.187(6) . ? O6 C6 1.204(6) . ? O24 C24 1.344(7) . ? O24 C24' 1.406(10) . ? N3 C4 1.343(6) . ? N3 N7 1.396(6) . ? N3 C2 1.464(7) . ? N5 C4 1.389(7) . ? N5 C6 1.378(6) . ? N5 C51 1.423(6) . ? N7 C6 1.360(6) . ? N7 C8 1.496(6) . ? C1 C13 1.310(7) . ? C1 C14 1.480(8) . ? C1 C2 1.513(7) . ? C2 C21 1.487(7) . ? C8 C9 1.474(8) . ? C8 C14 1.504(8) . ? C9 C10 1.318(8) . ? C10 C11 1.438(9) . ? C11 C12 1.320(9) . ? C12 C13 1.432(8) . ? C21 C26 1.363(8) . ? C21 C22 1.367(8) . ? C22 C23 1.376(9) . ? C23 C24 1.363(9) . ? C24 C25 1.345(9) . ? C25 C26 1.374(8) . ? C51 C56 1.358(8) . ? C51 C52 1.365(7) . ? C52 C53 1.363(8) . ? C53 C54 1.355(9) . ? C54 C55 1.361(9) . ? C55 C56 1.373(8) . ? loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 21183602 2 PubChem 139206429