#------------------------------------------------------------------------------ #$Date: 2009-11-14 15:09:05 +0200 (Sat, 14 Nov 2009) $ #$Revision: 846 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2005677.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_2005677 _journal_name_full 'Acta Crystallographica C' _journal_volume 52 _journal_year 1996 _journal_page_first 2837 _journal_page_last 2839 _publ_section_title ; A Highly Strained Tertiary Acetate: 2,2'-Spirobiadamant-1-yl Acetate ; _chemical_formula_iupac 'C21 H30 O2' _chemical_formula_sum 'C21 H30 O2' _chemical_formula_structural 'C21 H30 O2' _chemical_formula_weight 314.47 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' '-x,y+1/2,-z+1/2' 'x,-y+1/2,z+1/2' _symmetry_space_group_name_H-M 'P 21/c' _cell_length_a 7.267(2) _cell_length_b 17.837(7) _cell_length_c 12.975(7) _cell_angle_alpha 90. _cell_angle_beta 98.78(3) _cell_angle_gamma 90. _cell_volume 1662.1(1.2) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.26 _cell_measurement_temperature 293 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O(1) 0.0921(2) 0.6358(1) 0.8014(1) 0.0383 O(2) 0.3032(3) 0.7306(1) 0.8220(2) 0.0598 C(1) -0.0274(3) 0.6624(1) 0.7066(2) 0.0344 C(2) -0.1791(3) 0.5997(1) 0.6753(2) 0.0301 C(3) -0.2996(4) 0.6335(2) 0.5748(2) 0.0386 C(4) -0.3905(4) 0.7077(2) 0.5971(2) 0.0455 C(5) -0.2397(4) 0.7658(2) 0.6322(2) 0.0475 C(6) -0.1220(4) 0.7775(2) 0.5459(2) 0.0483 C(7) -0.0329(4) 0.7034(2) 0.5216(2) 0.0439 C(8) 0.0893(4) 0.6748(2) 0.6194(2) 0.0393 C(9) -0.1173(4) 0.7366(1) 0.7301(2) 0.0399 C(10) -0.1845(4) 0.6459(2) 0.4870(2) 0.0427 C(11) -0.3057(3) 0.5833(1) 0.7600(2) 0.0359 C(12) -0.4675(4) 0.5317(2) 0.7140(2) 0.0434 C(13) -0.3919(4) 0.4572(2) 0.6814(2) 0.0474 C(14) -0.2886(4) 0.4181(2) 0.7778(3) 0.0492 C(15) -0.1273(4) 0.4682(2) 0.8270(2) 0.0445 C(16) 0.0034(4) 0.4813(2) 0.7464(2) 0.0416 C(17) -0.0982(4) 0.5217(1) 0.6502(2) 0.0381 C(18) -0.2033(4) 0.5434(2) 0.8569(2) 0.0381 C(19) -0.2580(4) 0.4691(2) 0.6026(2) 0.0456 C(20) 0.2436(4) 0.6725(2) 0.8500(2) 0.0426 C(21) 0.3257(5) 0.6300(2) 0.9430(2) 0.0520 H(31) -0.394(4) 0.597(2) 0.548(2) 0.052(1) H(41) -0.461(4) 0.703(2) 0.649(2) 0.052(1) H(42) -0.468(4) 0.725(1) 0.530(2) 0.052(1) H(51) -0.294(4) 0.814(2) 0.654(2) 0.052(1) H(61) -0.030(4) 0.816(2) 0.569(2) 0.052(1) H(62) -0.195(4) 0.798(1) 0.481(2) 0.052(1) H(71) 0.044(4) 0.712(1) 0.462(2) 0.052(1) H(81) 0.147(4) 0.629(2) 0.606(2) 0.052(1) H(82) 0.175(4) 0.711(2) 0.645(2) 0.052(1) H(91) -0.183(4) 0.732(2) 0.788(2) 0.052(1) H(92) -0.025(4) 0.771(2) 0.756(2) 0.052(1) H(101) -0.132(4) 0.595(2) 0.463(2) 0.052(1) H(102) -0.261(4) 0.665(2) 0.427(2) 0.052(1) H(111) -0.356(4) 0.631(2) 0.784(2) 0.052(1) H(121) -0.541(4) 0.525(1) 0.774(2) 0.052(1) H(122) -0.541(4) 0.556(2) 0.656(2) 0.052(1) H(131) -0.486(4) 0.426(2) 0.647(2) 0.052(1) H(141) -0.367(4) 0.411(1) 0.832(2) 0.052(1) H(142) -0.242(4) 0.369(2) 0.757(2) 0.052(1) H(151) -0.057(4) 0.444(1) 0.894(2) 0.052(1) H(161) 0.110(4) 0.510(2) 0.779(2) 0.052(1) H(162) 0.043(4) 0.432(2) 0.720(2) 0.052(1) H(171) -0.016(4) 0.528(1) 0.596(2) 0.052(1) H(181) -0.282(4) 0.534(1) 0.906(2) 0.052(1) H(182) -0.102(4) 0.575(2) 0.897(2) 0.052(1) H(191) -0.317(4) 0.489(2) 0.536(2) 0.052(1) H(192) -0.203(4) 0.420(2) 0.585(2) 0.052(1) H(211) 0.279(4) 0.575(2) 0.944(2) 0.052(1) H(212) 0.289(4) 0.649(2) 0.996(2) 0.052(1) H(213) 0.446(4) 0.638(2) 0.961(2) 0.052(1)