#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006473.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_2006473 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 1262 _journal_page_last 1263 _publ_section_title ; Methyl 8c-Phenyl-4b,8b,8c,8d-tetrahydrodibenzo[a,f]cyclopropa[cd]pentalene- 8b-carboxylate ; loop_ _publ_author_name 'Jones, Ray' 'Rattray, A. Graham M.' 'Scheffer, John R.' 'Trotter, James' _chemical_formula_moiety 'C24 H18 O2 ' _chemical_formula_sum 'C24 H18 O2' _[local]_cod_chemical_formula_sum_orig 'C24 H18 O2 ' _chemical_formula_weight 338.40 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_space_group_name_Hall '-P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2+x,1/2-y, -z' ' -x,1/2+y,1/2-z' '1/2-x, -y,1/2+z' ' -x, -y, -z' '1/2-x,1/2+y, +z' ' +x,1/2-y,1/2+z' '1/2+x, +y,1/2-z' _cell_length_a 15.266(2) _cell_length_b 16.262(3) _cell_length_c 14.1071(15) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3502.1(7) _cell_formula_units_Z 8 _cell_measurement_temperature 294 _exptl_crystal_density_diffrn 1.283 _diffrn_ambient_temperature 294 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_calc_flag _atom_site_calc_attached_atom _atom_site_refinement_flags _atom_site_occupancy O1 .54391(7) .13983(8) .59940(9) .0629(4) Uani d ? . 1.000 O2 .59554(7) .07178(8) .72486(8) .0570(3) Uani d ? . 1.000 C1 .24316(11) -.13990(11) .68487(11) .0586(5) Uani d ? . 1.000 C2 .26504(15) -.22114(11) .66438(12) .0681(6) Uani d ? . 1.000 C3 .35100(15) -.24616(11) .66339(13) .0707(6) Uani d ? . 1.000 C4 .41842(13) -.19129(10) .68267(12) .0610(5) Uani d ? . 1.000 C4a .39691(10) -.11041(9) .70453(10) .0480(4) Uani d ? . 1.000 C5 .40404(10) .06666(9) .49039(10) .0458(4) Uani d ? . 1.000 C6 .33247(11) .07536(10) .43104(10) .0530(4) Uani d ? . 1.000 C7 .24784(11) .06665(11) .46427(11) .0571(5) Uani d ? . 1.000 C8 .23308(9) .04760(10) .55898(12) .0518(4) Uani d ? . 1.000 C8a .30410(9) .03923(9) .61866(10) .0415(4) Uani d ? . 1.000 C9 .30558(9) .00756(9) .72010(10) .0427(4) Uani d ? . 1.000 C9a .30971(10) -.08522(9) .70660(10) .0473(4) Uani d ? . 1.000 C10 .45461(10) -.04063(9) .72830(10) .0446(4) Uani d ? . 1.000 C10a .38953(9) .04929(8) .58590(9) .0395(3) Uani d ? . 1.000 C11 .39860(8) .03053(8) .75720(9) .0397(3) Uani d ? . 1.000 C12 .45347(9) .03952(9) .66529(9) .0396(3) Uani d ? . 1.000 C13 .41018(9) .08547(9) .84050(9) .0407(4) Uani d ? . 1.000 C14 .47487(10) .07294(10) .90786(12) .0543(4) Uani d ? . 1.000 C15 .48393(12) .12662(13) .98368(13) .0691(6) Uani d ? . 1.000 C16 .42892(13) .19254(12) .99352(14) .0695(6) Uani d ? . 1.000 C17 .36419(13) .20533(11) .9279(2) .0696(6) Uani d ? . 1.000 C18 .35492(11) .15236(10) .85162(12) .0557(5) Uani d ? . 1.000 C19 .53809(9) .08407(10) .66835(9) .0443(4) Uani d ? . 1.000 C20 .62818(13) .1789(2) .58749(15) .0829(7) Uani d ? . 1.000 H1 .1838 -.1224 .6840 .070 Uiso c ? . 1.000 H2 .2200 -.2597 .6509 .082 Uiso c ? . 1.000 H3 .3645 -.3019 .6493 .085 Uiso c ? . 1.000 H4 .4778 -.2086 .6810 .073 Uiso c ? . 1.000 H5 .4619 .0724 .4665 .055 Uiso c ? . 1.000 H6 .3417 .0876 .3660 .064 Uiso c ? . 1.000 H7 .1997 .0737 .4224 .069 Uiso c ? . 1.000 H8 .1752 .0405 .5822 .062 Uiso c ? . 1.000 H9 .2586 .0262 .7587 .051 Uiso c ? . 1.000 H10 .5057 -.0516 .7646 .054 Uiso c ? . 1.000 H11 .5133 .0273 .9021 .065 Uiso c ? . 1.000 H12 .5288 .1175 1.0292 .083 Uiso c ? . 1.000 H13 .4356 .2292 1.0455 .083 Uiso c ? . 1.000 H14 .3255 .2507 .9348 .084 Uiso c ? . 1.000 H15 .3101 .1621 .8063 .067 Uiso c ? . 1.000 H16 .6712 .1383 .5739 .099 Uiso c ? . 1.000 H17 .6253 .2170 .5366 .099 Uiso c ? . 1.000 H18 .6435 .2070 .6441 .099 Uiso c ? . 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 .0458(6) .0826(8) .0604(7) -.0159(6) -.0054(5) .0221(6) O2 .0418(6) .0763(8) .0529(6) .0007(5) -.0076(5) .0038(5) C1 .0639(10) .0633(10) .0487(8) -.0153(8) .0078(8) .0034(7) C2 .0940(15) .0563(10) .0541(9) -.0200(10) .0034(9) .0032(8) C3 .113(2) .0426(8) .0566(10) -.0030(11) .0010(10) .0019(7) C4 .0796(12) .0512(9) .0522(9) .0120(9) .0063(8) .0047(7) C4a .0578(9) .0469(8) .0393(7) .0039(7) .0058(6) .0046(6) C5 .0471(8) .0501(8) .0402(7) .0031(6) .0022(6) .0011(6) C6 .0628(10) .0563(9) .0400(7) .0036(7) -.0058(7) .0002(6) C7 .0548(9) .0636(10) .0530(8) .0073(8) -.0171(7) -.0035(7) C8 .0393(8) .0578(9) .0582(9) .0040(7) -.0046(6) -.0048(7) C8a .0378(7) .0431(7) .0437(7) .0038(6) .0003(6) -.0020(6) C9 .0355(7) .0505(8) .0421(7) .0011(6) .0058(5) -.0018(6) C9a .0528(9) .0514(8) .0376(7) -.0021(7) .0082(6) .0022(6) C10 .0449(8) .0488(8) .0401(7) .0097(6) .0021(6) .0038(6) C10a .0374(7) .0418(7) .0393(7) .0045(6) .0000(5) -.0004(5) C11 .0355(7) .0471(7) .0364(6) .0034(6) .0035(5) .0027(5) C12 .0351(7) .0484(8) .0354(6) .0058(6) .0040(5) .0020(5) C13 .0390(7) .0461(7) .0370(6) -.0013(6) .0056(5) .0016(5) C14 .0504(9) .0630(10) .0495(8) .0053(8) -.0030(7) -.0021(7) C15 .0622(11) .0902(14) .0548(10) -.0087(10) -.0093(8) -.0107(9) C16 .0675(11) .0738(12) .0673(11) -.0167(10) .0102(9) -.0272(9) C17 .0691(12) .0551(10) .0847(13) .0034(9) .0108(10) -.0176(9) C18 .0539(10) .0540(9) .0592(10) .0085(7) .0010(7) -.0025(7) C19 .0375(7) .0560(9) .0394(7) .0058(6) .0039(6) -.0016(6) C20 .0621(11) .121(2) .0655(11) -.0393(12) -.0023(9) .0216(12) 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 C19 . . 1.333(2) no O1 C20 . . 1.445(2) no O2 C19 . . 1.202(2) no C1 C2 . . 1.393(3) no C1 C9a . . 1.385(2) no C1 H1 . . .95 no C2 C3 . . 1.374(3) no C2 H2 . . .95 no C3 C4 . . 1.389(3) no C3 H3 . . .95 no C4 C4a . . 1.390(2) no C4 H4 . . .95 no C4a C9a . . 1.393(2) no C4a C10 . . 1.475(2) no C5 C6 . . 1.384(2) no C5 C10a . . 1.394(2) no C5 H5 . . .95 no C6 C7 . . 1.382(2) no C6 H6 . . .95 no C7 C8 . . 1.390(2) no C7 H7 . . .95 no C8 C8a . . 1.379(2) no C8 H8 . . .95 no C8a C9 . . 1.521(2) no C8a C10a . . 1.393(2) no C9 C9a . . 1.522(2) no C9 C11 . . 1.559(2) no C9 H9 . . .95 no C10 C11 . . 1.496(2) no C10 C12 . . 1.578(2) no C10 H10 . . .95 no C10a C12 . . 1.494(2) no C11 C12 . . 1.551(2) no C11 C13 . . 1.487(2) no C12 C19 . . 1.482(2) no C13 C14 . . 1.386(2) no C13 C18 . . 1.385(2) no C14 C15 . . 1.388(2) no C14 H11 . . .95 no C15 C16 . . 1.369(3) no C15 H12 . . .95 no C16 C17 . . 1.370(3) no C16 H13 . . .95 no C17 C18 . . 1.386(2) no C17 H14 . . .95 no C18 H15 . . .95 no C20 H16 . . .95 no C20 H17 . . .95 no C20 H18 . . .95 no _cod_database_code 2006473