#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200846.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_2200846 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2002 _journal_volume 58 _journal_page_first o67 _journal_page_last o68 _publ_section_title ; Spiro[1,1a,6,6a-Tetrahydrocyclopropa[a]indene-1,1'-2',3'-dihydro-1'H-indene] ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Jovanovic, Jovan' 'Elling, Wilhelm' 'Sch\"urmann, Markus' 'Preut, Hans' 'Spiteller, Michael' _chemical_formula_moiety 'C18 H16' _chemical_formula_sum 'C18 H16' _chemical_formula_iupac 'C18 H16' _chemical_formula_weight 232.31 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 7.02560(10) _cell_length_b 12.5288(2) _cell_length_c 14.8003(4) _cell_angle_alpha 90.00 _cell_angle_beta 94.3527(9) _cell_angle_gamma 90.00 _cell_volume 1299.00(4) _cell_formula_units_Z 4 _cell_measurement_temperature 291.0(10) _exptl_crystal_density_diffrn 1.188 _diffrn_ambient_temperature 291.0(10) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol C1 .28206(18) .87197(10) .14870(9) .0475(3) Uani d . 1 . . C C2 .4409(2) .91286(11) .09391(11) .0645(4) Uani d . 1 . . C H2A .3991 .9758 .0597 .077 Uiso calc R 1 . . H H2B .5520 .9316 .1337 .077 Uiso calc R 1 . . H C3 .4894(2) .82389(12) .03024(12) .0705(5) Uani d . 1 . . C H3A .4617 .8453 -.0324 .085 Uiso calc R 1 . . H H3B .6235 .8053 .0393 .085 Uiso calc R 1 . . H C4 .36662(18) .73145(10) .05319(9) .0495(3) Uani d . 1 . . C C5 .3579(2) .63003(11) .01622(10) .0571(4) Uani d . 1 . . C H5 .4353 .6118 -.0296 .068 Uiso calc R 1 . . H C6 .2336(2) .55618(11) .04777(10) .0597(4) Uani d . 1 . . C H6 .2265 .4880 .0229 .072 Uiso calc R 1 . . H C7 .1196(2) .58315(11) .11616(11) .0642(4) Uani d . 1 . . C H7 .0370 .5326 .1375 .077 Uiso calc R 1 . . H C8 .1266(2) .68398(11) .15324(10) .0597(4) Uani d . 1 . . C H8 .0493 .7017 .1993 .072 Uiso calc R 1 . . H C9 .25020(18) .75890(10) .12115(8) .0469(3) Uani d . 1 . . C C11 .10924(19) .94012(10) .16884(9) .0518(4) Uani d . 1 . . C H11 -.0184 .9081 .1653 .062 Uiso calc R 1 . . H C12 .25542(19) .90745(10) .24399(9) .0526(4) Uani d . 1 . . C H12 .2196 .8542 .2881 .063 Uiso calc R 1 . . H C13 .3586(2) 1.00735(10) .27835(10) .0607(4) Uani d . 1 . . C H13A .3354 1.0209 .3411 .073 Uiso calc R 1 . . H H13B .4950 1.0008 .2735 .073 Uiso calc R 1 . . H C14 .27603(19) 1.09545(10) .21772(9) .0504(4) Uani d . 1 . . C C15 .3254(2) 1.20237(11) .21720(10) .0593(4) Uani d . 1 . . C H15 .4257 1.2279 .2559 .071 Uiso calc R 1 . . H C16 .2234(2) 1.27060(11) .15832(10) .0646(4) Uani d . 1 . . C H16 .2533 1.3429 .1585 .078 Uiso calc R 1 . . H C17 .0788(2) 1.23301(12) .09972(11) .0664(4) Uani d . 1 . . C H17 .0116 1.2800 .0605 .080 Uiso calc R 1 . . H C18 .0316(2) 1.12559(12) .09822(10) .0633(4) Uani d . 1 . . C H18 -.0651 1.1000 .0575 .076 Uiso calc R 1 . . H C19 .13018(19) 1.05687(11) .15813(9) .0503(4) Uani d . 1 . . C 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 C1 .0525(8) .0421(7) .0492(8) -.0002(6) .0125(6) .0018(5) C2 .0696(10) .0523(9) .0754(10) -.0099(7) .0297(8) -.0032(7) C3 .0780(11) .0596(10) .0784(11) -.0031(8) .0359(9) -.0025(8) C4 .0523(8) .0448(8) .0520(8) .0019(6) .0071(6) .0016(6) C5 .0621(9) .0534(8) .0558(9) .0104(7) .0059(7) -.0050(6) C6 .0655(9) .0435(8) .0689(10) .0052(7) -.0032(8) -.0047(6) C7 .0666(10) .0463(8) .0804(11) -.0084(7) .0097(8) .0019(7) C8 .0643(9) .0521(9) .0651(9) -.0037(7) .0201(7) .0011(6) C9 .0492(7) .0419(7) .0500(7) .0012(6) .0066(6) .0018(5) C11 .0499(8) .0459(8) .0604(9) .0003(6) .0108(6) -.0019(6) C12 .0647(9) .0485(8) .0453(8) -.0023(6) .0088(6) .0034(6) C13 .0748(10) .0563(9) .0500(8) .0017(7) -.0026(7) -.0009(6) C14 .0552(8) .0483(8) .0482(8) .0064(6) .0072(6) -.0015(6) C15 .0636(9) .0530(9) .0614(9) -.0036(7) .0054(7) -.0063(7) C16 .0771(11) .0458(8) .0727(10) .0044(8) .0165(8) .0018(7) C17 .0754(11) .0536(9) .0701(10) .0175(8) .0046(8) .0073(7) C18 .0580(9) .0618(9) .0686(10) .0131(7) -.0047(7) -.0034(7) C19 .0499(8) .0504(8) .0512(8) .0047(6) .0079(6) -.0042(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 C9 . 1.4863(17) ? C1 C12 . 1.5040(18) ? C1 C2 . 1.5176(18) ? C1 C11 . 1.5321(19) ? C2 C3 . 1.515(2) ? C2 H2A . .970 ? C2 H2B . .970 ? C3 C4 . 1.4985(19) ? C3 H3A . .970 ? C3 H3B . .970 ? C4 C5 . 1.3830(18) ? C4 C9 . 1.3871(18) ? C5 C6 . 1.3779(19) ? C5 H5 . .930 ? C6 C7 . 1.379(2) ? C6 H6 . .930 ? C7 C8 . 1.3768(19) ? C7 H7 . .930 ? C8 C9 . 1.3869(18) ? C8 H8 . .930 ? C11 C19 . 1.4798(19) ? C11 C12 . 1.5119(19) ? C11 H11 . .980 ? C12 C13 . 1.5148(18) ? C12 H12 . .980 ? C13 C14 . 1.5103(18) ? C13 H13A . .970 ? C13 H13B . .970 ? C14 C15 . 1.3840(18) ? C14 C19 . 1.3872(18) ? C15 C16 . 1.3818(19) ? C15 H15 . .930 ? C16 C17 . 1.368(2) ? C16 H16 . .930 ? C17 C18 . 1.386(2) ? C17 H17 . .930 ? C18 C19 . 1.3835(19) ? C18 H18 . .930 ? _cod_database_code 2200846