#------------------------------------------------------------------------------ #$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/10/01/1100178.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_1100178 _chemical_formula_sum 'C25 H24 N2 O6' _chemical_formula_moiety ; C25 H24 N2 O6 ; _journal_volume 122 _journal_year 2000 _journal_page_first 10218 _journal_name_full 'J.Am.Chem.Soc.' loop_ _publ_author_name "L.O.Bromm" "H.Laaziri" "F.Lhermitte" "K.Harms" "P.Knochel" _chemical_name_systematic ; 3-(Diphenylmethyl)pent-2-yl 3,5-dinitrobenzoate ; _cell_volume 1112.044 _exptl_crystal_colour 'colorless.' _exptl_crystal_density_diffrn 1.339 _diffrn_ambient_temperature 223 _refine_ls_R_factor_gt 4.44 _refine_ls_wR_factor_gt 4.44 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.842(1) _cell_length_b 12.127(1) _cell_length_c 12.973(1) _cell_angle_alpha 65.76(1) _cell_angle_beta 86.43(1) _cell_angle_gamma 81.31(1) _cell_formula_units_Z 2 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 N 0.68 O 0.68 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.67355(19) -0.00061(14) 0.39666(13) N2 N 0.6714(2) 0.05984(15) 0.00114(14) O1 O 0.25526(14) 0.38044(10) 0.20579(9) O2 O 0.27707(18) 0.42720(11) 0.01864(10) O3 O 0.65453(19) 0.04898(14) 0.46234(11) O4 O 0.7457(2) -0.10485(13) 0.41925(13) O5 O 0.7800(3) -0.03065(16) 0.02690(15) O6 O 0.6159(2) 0.11959(15) -0.09435(12) C1 C -0.1238(2) 0.38201(13) 0.29096(12) C2 C 0.0174(2) 0.45807(14) 0.29297(13) C3 C 0.1322(2) 0.49107(14) 0.18682(13) C4 C 0.3139(2) 0.36061(14) 0.11564(13) C5 C 0.2390(3) 0.59290(17) 0.16584(17) C6 C -0.0654(3) 0.57211(16) 0.31121(17) C7 C -0.1927(3) 0.66030(18) 0.2194(2) C8 C 0.43543(19) 0.24376(14) 0.14841(13) C9 C 0.4929(2) 0.17618(14) 0.25873(13) C10 C 0.6064(2) 0.06980(14) 0.28108(13) C11 C 0.6642(2) 0.02816(15) 0.19956(15) C12 C 0.6046(2) 0.09865(15) 0.09099(14) C13 C 0.4916(2) 0.20532(14) 0.06320(13) C14 C -0.2305(2) 0.34629(14) 0.39924(13) C15 C -0.4094(2) 0.36766(18) 0.39265(18) C16 C -0.5103(3) 0.3349(2) 0.4894(2) C17 C -0.4337(3) 0.2804(2) 0.5946(2) C18 C -0.2580(3) 0.25975(17) 0.60288(16) C19 C -0.1564(2) 0.29257(15) 0.50641(14) C20 C -0.05741(19) 0.27263(13) 0.26247(12) C21 C 0.0244(2) 0.16286(14) 0.34190(13) C22 C 0.0895(2) 0.06751(15) 0.31223(14) C23 C 0.0751(2) 0.07918(15) 0.20220(14) C24 C -0.0070(2) 0.18733(15) 0.12274(13) C25 C -0.0740(2) 0.28275(14) 0.15271(13) H1 H -0.20390 0.43740 0.22920 H2 H 0.09260 0.40690 0.35890 H3 H 0.06070 0.51140 0.11950 H4 H 0.32120 0.59720 0.10580 H5 H 0.30040 0.57640 0.23440 H6 H 0.16360 0.67000 0.14400 H7 H -0.12570 0.54550 0.38400 H8 H 0.02660 0.61630 0.31590 H9 H -0.22340 0.73530 0.23040 H10 H -0.29560 0.62310 0.22390 H11 H -0.13980 0.67850 0.14570 H12 H 0.45580 0.20190 0.31660 H13 H 0.74060 -0.04470 0.21690 H14 H 0.45530 0.25110 -0.01160 H15 H -0.46300 0.40500 0.32140 H16 H -0.63120 0.34990 0.48320 H17 H -0.50200 0.25770 0.66020 H18 H -0.20540 0.22300 0.67450 H19 H -0.03560 0.27830 0.51350 H20 H 0.03540 0.15350 0.41690 H21 H 0.14410 -0.00590 0.36710 H22 H 0.12040 0.01460 0.18190 H23 H -0.01750 0.19630 0.04780 H24 H -0.13130 0.35520 0.09810 _cod_database_code 1100178