#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2005713.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_2005713 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume C52 _journal_page_first 3183 _journal_page_last 3185 _publ_section_title ; A Bicyclo[2.2.1]heptenone System ; _chemical_formula_sum 'C36 H27 N O' _chemical_formula_weight 489.59 _symmetry_cell_setting Triclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _symmetry_space_group_name_H-M 'P -1' _cell_length_a 10.689(1) _cell_length_b 11.577(1) _cell_length_c 12.355(1) _cell_angle_alpha 117.86(1) _cell_angle_beta 94.35(1) _cell_angle_gamma 100.75(1) _cell_volume 1304.4(2) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.247 _cell_measurement_temperature 293(2) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv N 1 -0.6564(4) -0.2164(4) -0.5840(3) 0.0965(12) O 1 -0.2757(2) 0.0336(2) 0.0596(2) 0.0551(6) C1 1 -0.3493(3) -0.1034(3) -0.1701(3) 0.0404(7) C2 1 -0.2333(3) -0.1031(3) -0.2363(3) 0.0418(8) C3 1 -0.1621(3) 0.0259(3) -0.1871(3) 0.0404(7) C4 1 -0.2278(3) 0.1201(3) -0.0874(3) 0.0411(8) C5 1 -0.3577(3) 0.1129(3) -0.1594(3) 0.0510(9) C6 1 -0.4442(3) -0.0313(3) -0.2059(3) 0.0468(8) C7 1 -0.2812(3) 0.0220(3) -0.0422(3) 0.0431(8) C8 1 -0.5167(3) -0.0992(3) -0.3384(3) 0.0501(8) C9 1 -0.6493(4) -0.1385(4) -0.3654(4) 0.0792(12) C10 1 -0.7126(4) -0.1936(5) -0.4867(5) 0.112(2) C11 1 -0.5295(5) -0.1783(4) -0.5568(4) 0.0852(13) C12 1 -0.4558(4) -0.1201(4) -0.4386(3) 0.0707(11) C13 1 -0.4055(3) -0.2268(3) -0.1606(3) 0.0458(8) C14 1 -0.5369(3) -0.2780(3) -0.1747(3) 0.0574(9) C15 1 -0.5824(4) -0.3914(4) -0.1638(3) 0.0724(12) C16 1 -0.4971(5) -0.4543(4) -0.1379(4) 0.0806(13) C17 1 -0.3667(5) -0.4031(4) -0.1208(4) 0.0854(13) C18 1 -0.3218(4) -0.2903(4) -0.1321(3) 0.0667(10) C19 1 -0.2134(3) -0.2269(3) -0.3407(3) 0.0421(8) C20 1 -0.3161(4) -0.3369(3) -0.4150(3) 0.0648(10) C21 1 -0.3005(4) -0.4525(4) -0.5138(3) 0.0798(12) C22 1 -0.1794(4) -0.4611(4) -0.5408(3) 0.0730(11) C23 1 -0.0757(4) -0.3544(4) -0.4685(3) 0.0611(10) C24 1 -0.0914(3) -0.2386(3) -0.3692(3) 0.0507(9) C25 1 -0.0476(3) 0.0787(3) -0.2262(3) 0.0421(8) C26 1 0.0761(4) 0.1030(4) -0.1667(3) 0.0651(10) C27 1 0.1831(4) 0.1502(4) -0.2035(4) 0.0834(13) C28 1 0.1680(4) 0.1738(4) -0.3015(4) 0.0803(13) C29 1 0.0466(5) 0.1517(4) -0.3609(4) 0.0767(12) C30 1 -0.0617(4) 0.1043(3) -0.3241(3) 0.0614(10) C31 1 -0.1472(3) 0.2577(3) 0.0081(3) 0.0453(8) C32 1 -0.0549(3) 0.2734(3) 0.1014(3) 0.0563(9) C33 1 0.0202(4) 0.3996(4) 0.1914(3) 0.0661(10) C34 1 0.0026(4) 0.5124(4) 0.1888(3) 0.0662(11) C35 1 -0.0883(4) 0.4992(3) 0.0962(4) 0.0643(10) C36 1 -0.1624(3) 0.3727(3) 0.0059(3) 0.0562(9) H5A 1 -0.3986 0.1808 -0.1049 0.061 H5B 1 -0.3429 0.1271 -0.2292 0.061 H6 1 -0.5097 -0.0213 -0.1530 0.056 H9 1 -0.6963 -0.1281 -0.3025 0.095 H10 1 -0.8027 -0.2169 -0.5014 0.134 H11 1 -0.4855 -0.1914 -0.6221 0.102 H12 1 -0.3658 -0.0952 -0.4265 0.085 H14 1 -0.5954 -0.2358 -0.1917 0.069 H15 1 -0.6711 -0.4251 -0.1740 0.087 H16 1 -0.5279 -0.5314 -0.1321 0.097 H17 1 -0.3085 -0.4442 -0.1015 0.103 H18 1 -0.2329 -0.2563 -0.1203 0.080 H20 1 -0.3989 -0.3328 -0.3978 0.078 H21 1 -0.3720 -0.5247 -0.5622 0.096 H22 1 -0.1681 -0.5387 -0.6076 0.088 H23 1 0.0066 -0.3596 -0.4864 0.073 H24 1 -0.0193 -0.1674 -0.3206 0.061 H26 1 0.0878 0.0871 -0.0999 0.078 H27 1 0.2659 0.1660 -0.1617 0.100 H28 1 0.2401 0.2048 -0.3273 0.096 H29 1 0.0360 0.1686 -0.4272 0.092 H30 1 -0.1442 0.0898 -0.3657 0.074 H32 1 -0.0427 0.1973 0.1041 0.068 H33 1 0.0822 0.4074 0.2531 0.079 H34 1 0.0519 0.5975 0.2493 0.079 H35 1 -0.1002 0.5757 0.0941 0.077 H36 1 -0.2229 0.3651 -0.0567 0.067