#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2009041.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_2009041 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 1721 _journal_page_last 1725 _publ_section_title ; 4-Methylbicyclo[6.3.0]undecane-2,6-dione, (I), 7-bromo-4-methylbicyclo[6.3.0]undecane-2,6-dione, (II), 7-acetonyl-4-methylbicyclo[6.3.0]undecane-2,6-dione, (III), and 8-methyltricyclo[9.3.0.0^2,6^]tetradec-5-ene-4,10-dione, (IV) ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Umehara, Misao' 'Hosomi, Hiroyuki' 'Ohba, Shigeru' _chemical_name_common ; 7-Acetonyl-4-methylbicyclo[6.3.0]undecane-2,6-dione ; _chemical_formula_moiety 'C15 H22 O3' _chemical_formula_sum 'C15 H22 O3' _chemical_formula_weight 250.34 _symmetry_cell_setting 'Monoclinic' loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,-z -x+1/2,+y+1/2,-z+1/2 +x+1/2,-y+1/2,+z+1/2 _cell_length_a 7.874(2) _cell_length_b 21.134(3) _cell_length_c 9.220(3) _cell_angle_alpha 90.00000 _cell_angle_beta 114.00(2) _cell_angle_gamma 90.00000 _cell_volume 1401.7(7) _cell_formula_units_Z 4 _cell_measurement_temperature 297 _exptl_crystal_density_diffrn 1.186 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy O1 .47870(10) .05060(6) .19250(10) .0706(5) Uij 1.000 O2 .5904(2) .21630(6) .1994(2) .0824(6) Uij 1.000 O3 .7384(2) -.07340(5) .38540(10) .0734(5) Uij 1.000 C4 .6249(2) .05560(6) .3083(2) .0509(6) Uij 1.000 C5 .8076(2) .04600(6) .2912(2) .0441(5) Uij 1.000 C6 .8544(2) .10400(7) .2144(2) .0475(6) Uij 1.000 C7 1.0344(2) .09800(8) .1882(2) .0671(7) Uij 1.000 C8 1.0965(3) .16570(10) .1773(3) .1010(10) Uij 1.000 C9 .9750(3) .20920(9) .2256(3) .0910(10) Uij 1.000 C10 .8869(2) .16630(7) .3096(2) .0563(6) Uij 1.000 C11 .7117(2) .19250(7) .3164(2) .0664(7) Uij 1.000 C12 .6929(2) .18880(8) .4709(2) .0779(8) Uij 1.000 C13 .7470(2) .12590(8) .5605(2) .0680(7) Uij 1.000 C14 .6254(2) .07080(7) .4679(2) .0651(7) Uij 1.000 C15 .7372(3) .13150(10) .7224(2) .1030(10) Uij 1.000 C16 .7920(2) -.01320(7) .1910(2) .0546(6) Uij 1.000 C17 .7479(2) -.07260(6) .2570(2) .0513(6) Uij 1.000 C18 .7161(3) -.13140(8) .1579(2) .0818(9) Uij 1.000 H5 .90520 .04080 .39510 .030(3) Uiso 1.000 H6 .75270 .11000 .11300 .041(4) Uiso 1.000 H7A 1.01160 .07530 .09190 .075(5) Uiso 1.000 H7B 1.12680 .07580 .27570 .080(6) Uiso 1.000 H8A 1.08390 .17460 .07140 .160(10) Uiso 1.000 H8B 1.22420 .17120 .24930 .104(7) Uiso 1.000 H9A .87830 .22710 .13310 .095(7) Uiso 1.000 H9B 1.04570 .24290 .29300 .093(7) Uiso 1.000 H10 .97470 .15900 .41670 .037(4) Uiso 1.000 H12A .56530 .19670 .45140 .064(5) Uiso 1.000 H12B .76890 .22150 .53870 .091(6) Uiso 1.000 H13 .87200 .11660 .57440 .041(4) Uiso 1.000 H14A .66420 .03360 .53280 .071(5) Uiso 1.000 H14B .50010 .08090 .45180 .060(5) Uiso 1.000 H15A .77350 .09170 .77660 .091(7) Uiso 1.000 H15B .61200 .14130 .70680 .085(6) Uiso 1.000 H15C .81840 .16430 .78450 .108(7) Uiso 1.000 H16A .90790 -.01920 .18150 .067(5) Uiso 1.000 H16B .69580 -.00580 .08750 .059(5) Uiso 1.000 H18A .72350 -.13050 .05660 .140(10) Uiso 1.000 H18B .59350 -.14600 .13900 .160(10) Uiso 1.000 H18C .80520 -.16220 .22100 .170(10) Uiso 1.000 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 O1 .0395(6) .0780(8) .0630(7) .0001(6) .0095(6) -.0112(6) O2 .0658(8) .0580(8) .1020(11) .0176(6) .0209(8) .0121(7) O3 .0802(9) .0525(7) .0617(7) -.0023(6) .0342(6) .0024(6) C4 .0441(8) .0317(7) .0542(9) -.0006(6) .0184(7) -.0032(7) C5 .0397(7) .0369(8) .0387(8) .0023(6) .0134(6) -.0016(6) C6 .0406(8) .0422(8) .0461(9) .0017(6) .0130(7) .0036(7) C7 .0580(10) .0580(10) .0640(10) .0000(10) .0340(10) .0030(10) C8 .0770(10) .0690(10) .117(2) -.0140(10) .0570(10) -.0020(10) C9 .0810(10) .0500(10) .110(2) -.0110(10) .0520(10) .0050(10) C10 .0469(9) .0406(9) .0602(10) -.0032(7) .0188(8) -.0001(7) C11 .0510(10) .0300(10) .0830(10) -.0030(10) .0230(10) -.0080(10) C12 .0481(9) .0495(10) .0875(13) .0004(8) .0276(9) -.0224(9) C13 .0436(9) .0657(11) .0575(10) .0020(8) .0238(8) -.0176(8) C14 .0525(9) .0526(10) .0595(10) -.0014(7) .0283(8) -.0086(8) C15 .0730(10) .114(2) .0670(10) .0050(10) .0300(10) -.0300(10) C16 .0479(9) .0421(9) .0516(9) .0028(7) .0212(8) -.0025(7) C17 .0397(8) .0389(8) .0549(9) .0043(6) .0163(7) -.0017(7) C18 .0800(10) .0470(10) .0750(10) -.0030(10) .0320(10) -.0140(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C4 . . 1.215(2) yes O2 C11 . . 1.221(3) yes O3 C17 . . 1.216(2) yes C4 C5 . . 1.523(3) yes C4 C14 . . 1.505(3) yes C5 C6 . . 1.534(3) yes C5 C16 . . 1.530(3) yes C6 C7 . . 1.537(3) yes C6 C10 . . 1.545(3) yes C7 C8 . . 1.528(3) yes C8 C9 . . 1.518(4) yes C9 C10 . . 1.530(3) yes C10 C11 . . 1.511(3) yes C11 C12 . . 1.493(3) yes C12 C13 . . 1.531(3) yes C13 C14 . . 1.529(3) yes C13 C15 . . 1.530(3) yes C16 C17 . . 1.496(3) yes C17 C18 . . 1.502(3) yes C5 H5 . . .960 no C6 H6 . . .960 no C7 H7A . . .960 no C7 H7B . . .961 no C8 H8A . . .959 no C8 H8B . . .960 no C9 H9A . . .960 no C9 H9B . . .960 no C10 H10 . . .960 no C12 H12A . . .961 no C12 H12B . . .960 no C13 H13 . . .960 no C14 H14A . . .960 no C14 H14B . . .960 no C15 H15A . . .961 no C15 H15B . . .959 no C15 H15C . . .959 no C16 H16A . . .960 no C16 H16B . . .960 no C18 H18A . . .959 no C18 H18B . . .959 no C18 H18C . . .960 no