#------------------------------------------------------------------------------ #$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $ #$Revision: 202018 $ #$URL: file:///home/coder/svn-repositories/cod/cif/8/10/07/8100747.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_8100747 loop_ _publ_author_name 'Mizuguchi, Jin' 'Shikamori, Hirofumi' _publ_section_title ; Crystal structure of 3-[4-(1,1-dimethylethyl)phenyl]-2,5-dihydro-6- phenylpyrrolo[3,4-c]pyrrole-1,4-dione, C~22~H~20~N~2~O~2~, at 93 K ; _journal_issue 4 _journal_name_full 'Zeitschrift f\"ur Kristallographie - New Crystal Structures' _journal_page_first 515 _journal_page_last 516 _journal_volume 217 _journal_year 2002 _chemical_formula_moiety 'C22 H20 N2 O2 ' _chemical_formula_structural 'C22 H20 N2 O2 ' _chemical_formula_sum 'C22 H20 N2 O2' _chemical_formula_weight 344.41 _space_group_IT_number 2 _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 84.85(4) _cell_angle_beta 86.10(1) _cell_angle_gamma 87.41(4) _cell_formula_units_Z 2 _cell_length_a 6.450(2) _cell_length_b 7.089(4) _cell_length_c 17.951(6) _cell_measurement_temperature 93.2 _cell_volume 815.0(6) _exptl_crystal_density_diffrn 1.403 _cod_original_formula_sum 'C22 H20 N2 O2 ' _cod_database_code 8100747 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O(1) O 0.2616(5) -0.1269(5) 1.0852(2) 0.031(1) Uani 1.00 d . . . O(2) O 0.2368(5) 0.6223(5) 0.9189(2) 0.028(1) Uani 1.00 d . . . N(1) N 0.2444(6) -0.0158(6) 0.9621(2) 0.024(1) Uani 1.00 d . . . N(2) N 0.2593(6) 0.5128(6) 1.0434(2) 0.028(1) Uani 1.00 d . . . C(1) C 0.3045(9) 0.3091(9) 1.3208(3) 0.037(2) Uani 1.00 d . . . C(2) C 0.2468(9) 0.1537(10) 1.2864(3) 0.040(2) Uani 1.00 d . . . C(3) C 0.2378(8) 0.1651(8) 1.2106(3) 0.031(2) Uani 1.00 d . . . C(4) C 0.2748(7) 0.3311(8) 1.1668(3) 0.027(2) Uani 1.00 d . . . C(5) C 0.3327(8) 0.4893(9) 1.2032(3) 0.037(2) Uani 1.00 d . . . C(6) C 0.3465(8) 0.4708(9) 1.2786(3) 0.035(2) Uani 1.00 d . . . C(7) C 0.2637(7) 0.3454(7) 1.0865(3) 0.022(1) Uani 1.00 d . . . C(8) C 0.2514(7) 0.2078(7) 1.0396(3) 0.026(2) Uani 1.00 d . . . C(9) C 0.2540(7) 0.0085(8) 1.0363(3) 0.025(2) Uani 1.00 d . . . C(10) C 0.2351(7) 0.1520(7) 0.9173(3) 0.023(1) Uani 1.00 d . . . C(11) C 0.2387(8) 0.2900(7) 0.9650(3) 0.025(2) Uani 1.00 d . . . C(12) C 0.2431(7) 0.4873(8) 0.9680(3) 0.025(2) Uani 1.00 d . . . C(13) C 0.2237(7) 0.1610(8) 0.8370(3) 0.027(2) Uani 1.00 d . . . C(14) C 0.2547(8) 0.0037(8) 0.7983(3) 0.029(2) Uani 1.00 d . . . C(15) C 0.2486(8) 0.0183(8) 0.7221(3) 0.033(2) Uani 1.00 d . . . C(16) C 0.2041(8) 0.1852(9) 0.6812(3) 0.031(2) Uani 1.00 d . . . C(17) C 0.1700(8) 0.3448(8) 0.7221(3) 0.030(2) Uani 1.00 d . . . C(18) C 0.1795(9) 0.3329(9) 0.7969(3) 0.033(2) Uani 1.00 d . . . C(19) C 0.2004(8) 0.2089(9) 0.5956(3) 0.033(2) Uani 1.00 d . . . C(20) C 0.2361(9) 0.0222(9) 0.5628(3) 0.040(2) Uani 1.00 d . . . C(21) C 0.3629(10) 0.331(1) 0.5642(3) 0.046(2) Uani 1.00 d . . . C(22) C -0.0108(9) 0.2869(9) 0.5736(3) 0.039(2) Uani 1.00 d . . . H(1) H 0.3143 0.3014 1.3736 0.0450 Uiso 1.00 calc . . . H(2) H 0.2137 0.0395 1.3158 0.0480 Uiso 1.00 calc . . . H(3) H 0.2051 0.0558 1.1874 0.0378 Uiso 1.00 calc . . . H(4) H 0.3616 0.6063 1.1750 0.0441 Uiso 1.00 calc . . . H(5) H 0.3873 0.5763 1.3025 0.0420 Uiso 1.00 calc . . . H(6) H 0.2442 -0.1367 0.9432 0.0291 Uiso 1.00 calc . . . H(7) H 0.2664 0.6330 1.0624 0.0340 Uiso 1.00 calc . . . H(8) H 0.2805 -0.1166 0.8246 0.0348 Uiso 1.00 calc . . . H(9) H 0.2767 -0.0924 0.6964 0.0393 Uiso 1.00 calc . . . H(10) H 0.1393 0.4645 0.6962 0.0355 Uiso 1.00 calc . . . H(11) H 0.1557 0.4439 0.8227 0.0401 Uiso 1.00 calc . . . H(12) H 0.1304 -0.0610 0.5823 0.0484 Uiso 1.00 calc . . . H(13) H 0.3680 -0.0316 0.5754 0.0484 Uiso 1.00 calc . . . H(14) H 0.2325 0.0409 0.5098 0.0484 Uiso 1.00 calc . . . H(15) H 0.4943 0.2754 0.5766 0.0551 Uiso 1.00 calc . . . H(16) H 0.3574 0.3473 0.5113 0.0551 Uiso 1.00 calc . . . H(17) H 0.3441 0.4508 0.5841 0.0551 Uiso 1.00 calc . . . H(18) H -0.0124 0.3015 0.5205 0.0468 Uiso 1.00 calc . . . H(19) H -0.0387 0.4065 0.5930 0.0468 Uiso 1.00 calc . . . H(20) H -0.1143 0.2017 0.5934 0.0468 Uiso 1.00 calc . . . 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 O(1) 0.045(2) 0.020(2) 0.029(2) 0.003(2) -0.001(2) -0.001(2) O(2) 0.036(2) 0.023(2) 0.025(2) -0.005(2) -0.004(2) -0.004(2) N(1) 0.037(3) 0.011(3) 0.026(2) -0.005(2) -0.001(2) -0.007(2) N(2) 0.028(2) 0.024(3) 0.033(3) -0.003(2) 0.003(2) -0.005(2) C(1) 0.042(4) 0.039(4) 0.031(3) -0.003(3) -0.005(3) -0.002(3) C(2) 0.043(4) 0.046(4) 0.029(3) 0.006(3) 0.000(3) 0.001(3) C(3) 0.034(3) 0.026(3) 0.035(3) -0.004(2) 0.003(2) -0.008(3) C(4) 0.027(3) 0.021(3) 0.034(3) -0.004(2) -0.001(2) -0.005(3) C(5) 0.037(3) 0.044(4) 0.029(3) -0.001(3) -0.003(2) -0.001(3) C(6) 0.035(3) 0.035(4) 0.035(3) 0.000(3) -0.002(3) -0.005(3) C(7) 0.028(3) 0.007(3) 0.029(3) 0.001(2) 0.005(2) 0.000(2) C(8) 0.025(3) 0.016(3) 0.035(3) -0.002(2) 0.002(2) -0.002(3) C(9) 0.024(3) 0.021(3) 0.031(3) 0.000(2) 0.005(2) -0.012(3) C(10) 0.026(3) 0.016(3) 0.027(3) -0.008(2) -0.004(2) 0.000(2) C(11) 0.032(3) 0.013(3) 0.028(3) -0.002(2) 0.000(2) -0.002(2) C(12) 0.023(3) 0.023(4) 0.031(3) 0.002(2) -0.004(2) -0.012(3) C(13) 0.023(3) 0.027(4) 0.030(3) -0.003(2) -0.003(2) -0.003(3) C(14) 0.042(3) 0.019(3) 0.025(3) 0.001(2) -0.003(2) -0.002(2) C(15) 0.037(3) 0.022(3) 0.039(3) 0.001(2) 0.002(3) -0.003(3) C(16) 0.027(3) 0.042(4) 0.025(3) -0.005(3) 0.008(2) -0.009(3) C(17) 0.036(3) 0.029(3) 0.024(3) -0.001(2) -0.004(2) -0.001(2) C(18) 0.047(4) 0.025(3) 0.029(3) -0.001(3) -0.001(3) -0.012(3) C(19) 0.036(3) 0.036(4) 0.030(3) 0.005(3) -0.001(2) -0.015(3) C(20) 0.052(4) 0.043(4) 0.026(3) -0.004(3) -0.004(3) -0.006(3) C(21) 0.056(4) 0.061(5) 0.024(3) -0.024(3) 0.005(3) -0.015(3) C(22) 0.058(4) 0.035(4) 0.023(3) 0.006(3) -0.006(3) -0.007(3) 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 O(1) C(9) 1.242(6) . . ? O(2) C(12) 1.244(6) . . ? N(1) C(9) 1.364(7) . . ? N(1) C(10) 1.377(6) . . ? N(2) C(7) 1.357(7) . . ? N(2) C(12) 1.394(7) . . ? C(1) C(2) 1.387(9) . . ? C(1) C(6) 1.344(9) . . ? C(2) C(3) 1.361(8) . . ? C(3) C(4) 1.377(8) . . ? C(4) C(5) 1.424(8) . . ? C(4) C(7) 1.442(7) . . ? C(5) C(6) 1.358(8) . . ? C(7) C(8) 1.354(7) . . ? C(8) C(9) 1.418(7) . . ? C(8) C(11) 1.418(7) . . ? C(10) C(11) 1.359(7) . . ? C(10) C(13) 1.442(7) . . ? C(11) C(12) 1.406(7) . . ? C(13) C(14) 1.366(8) . . ? C(13) C(18) 1.388(8) . . ? C(14) C(15) 1.366(7) . . ? C(15) C(16) 1.365(8) . . ? C(16) C(17) 1.405(8) . . ? C(16) C(19) 1.531(7) . . ? C(17) C(18) 1.343(7) . . ? C(19) C(20) 1.499(8) . . ? C(19) C(21) 1.442(8) . . ? C(19) C(22) 1.512(8) . . ? loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 11195035