data_2006931 _journal_name_full 'Acta Crystallographica' _journal_year 1998 _journal_volume C54 _journal_page_first 116 _journal_page_last 119 _publ_section_title ; Photochemistry of Triptycene-1,4-quinone ; loop_ _publ_author_name 'Fu, Tai Y.' 'Gamlin, Janet N.' 'Olovsson, Gunnar' 'Scheffer, John R.' 'Trotter, James' 'Young, Dean T.' _chemical_formula_moiety 'C20 H12 O3' _chemical_formula_sum 'C20 H12 O3' _chemical_formula_weight 300.31 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 21' loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, -y,1/2+z' '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y, +z' _cell_length_a 12.274(3) _cell_length_b 7.957(3) _cell_length_c 15.444(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1508.0(10) _cell_formula_units_Z 4 _cell_measurement_temperature 294 _exptl_crystal_density_diffrn 1.322 _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 .5786(2) .2610(3) .2500 .0678(7) Uani d ? . 1.000 O2 .4498(2) .1995(3) .4371(2) .0704(7) Uani d ? . 1.000 O3 .3294(2) .1892(3) .1495(2) .0676(8) Uani d ? . 1.000 C1 .3346(3) .5836(4) .4594(3) .0548(9) Uani d ? . 1.000 C2 .3996(4) .6771(5) .5139(3) .0730(10) Uani d ? . 1.000 C3 .5014(4) .7295(5) .4876(3) .0810(10) Uani d ? . 1.000 C4 .5400(3) .6898(5) .4061(3) .0670(10) Uani d ? . 1.000 C4a .4742(2) .5975(3) .3506(3) .0458(8) Uani d ? . 1.000 C5 .4228(3) .6696(4) .1201(3) .0600(10) Uani d ? . 1.000 C6 .3309(4) .7015(5) .0713(3) .0740(10) Uani d ? . 1.000 C7 .2304(3) .6527(5) .0999(3) .0700(10) Uani d ? . 1.000 C8 .2181(2) .5679(4) .1778(3) .0517(9) Uani d ? . 1.000 C8a .3096(2) .5354(3) .2271(2) .0403(7) Uani d ? . 1.000 C9 .3140(2) .4367(3) .3108(3) .0397(7) Uani d ? . 1.000 C9a .3719(2) .5429(3) .3778(2) .0413(7) Uani d ? . 1.000 C10 .5032(2) .5423(3) .2596(3) .0470(8) Uani d ? . 1.000 C10a .4118(2) .5885(4) .1990(2) .0435(8) Uani d ? . 1.000 C11 .5017(2) .3501(4) .2645(3) .0447(7) Uani d ? . 1.000 C12 .3894(2) .2816(3) .2926(2) .0388(7) Uani d ? . 1.000 C13 .4019(2) .1658(4) .3715(3) .0475(9) Uani d ? . 1.000 C14 .3476(3) .0063(4) .3514(3) .0620(10) Uani d ? . 1.000 C15 .3161(2) .0018(4) .2702(3) .0590(10) Uani d ? . 1.000 C16 .3425(2) .1600(4) .2251(3) .0461(8) Uani d ? . 1.000 H1 .2646 .5474 .4779 .066 Uiso c ? . 1.000 H2 .3740 .7058 .5700 .087 Uiso c ? . 1.000 H3 .5454 .7935 .5259 .098 Uiso c ? . 1.000 H4 .6104 .7251 .3883 .081 Uiso c ? . 1.000 H5 .4926 .7027 .0998 .072 Uiso c ? . 1.000 H6 .3375 .7579 .0173 .089 Uiso c ? . 1.000 H7 .1679 .6773 .0658 .084 Uiso c ? . 1.000 H8 .1481 .5329 .1969 .062 Uiso c ? . 1.000 H9 .2435 .4035 .3297 .048 Uiso c ? . 1.000 H10 .5716 .5851 .2410 .056 Uiso c ? . 1.000 H11 .3367 -.0821 .3919 .075 Uiso c ? . 1.000 H12 .2808 -.0913 .2439 .071 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 .0510(10) .0620(10) .090(2) .0170(10) .0160(10) .0020(10) O2 .100(2) .0620(10) .0490(10) .0000(10) -.014(2) .0090(10) O3 .082(2) .074(2) .0470(10) -.0090(10) .0020(10) -.0110(10) C1 .074(2) .044(2) .047(2) .013(2) .003(2) .005(2) C2 .112(3) .060(2) .046(2) .013(2) -.014(2) -.004(2) C3 .102(3) .074(2) .068(3) -.001(2) -.039(2) -.014(2) C4 .055(2) .061(2) .086(3) -.005(2) -.024(2) -.003(2) C4a .045(2) .0410(10) .051(2) .0030(10) -.0080(10) .0030(10) C5 .069(2) .057(2) .054(2) .002(2) .017(2) .015(2) C6 .095(3) .076(2) .053(2) .017(2) .003(2) .021(2) C7 .073(2) .076(2) .060(2) .017(2) -.018(2) .007(2) C8 .050(2) .051(2) .054(2) .0060(10) -.0070(10) -.002(2) C8a .0440(10) .0360(10) .040(2) .0020(10) .0010(10) -.0010(10) C9 .0360(10) .0390(10) .0440(10) -.0020(10) .0080(10) .0000(10) C9a .050(2) .0330(10) .041(2) .0060(10) -.0030(10) .0030(10) C10 .0360(10) .046(2) .059(2) -.0060(10) .0050(10) .004(2) C10a .0440(10) .0380(10) .048(2) .0010(10) .0040(10) .0040(10) C11 .0410(10) .0490(10) .044(2) .0030(10) .0000(10) .0030(10) C12 .0430(10) .0330(10) .0400(10) .0020(10) .0060(10) .0020(10) C13 .050(2) .045(2) .048(2) .0070(10) .005(2) .0040(10) C14 .072(2) .039(2) .076(3) -.0010(10) -.005(2) .017(2) C15 .056(2) .0340(10) .088(3) -.0020(10) -.005(2) -.004(2) C16 .043(2) .045(2) .050(2) .0020(10) .0030(10) -.0060(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 C11 . . 1.202(3) no O2 C13 . . 1.202(4) no O3 C16 . . 1.201(4) no C1 C2 . . 1.377(5) no C1 C9a . . 1.380(4) no C1 H1 . . .95 no C2 C3 . . 1.378(6) no C2 H2 . . .95 no C3 C4 . . 1.382(6) no C3 H3 . . .95 no C4 C4a . . 1.388(4) no C4 H4 . . .95 no C4a C9a . . 1.393(4) no C4a C10 . . 1.515(4) no C5 C6 . . 1.380(5) no C5 C10a . . 1.386(4) no C5 H5 . . .95 no C6 C7 . . 1.366(5) no C6 H6 . . .95 no C7 C8 . . 1.388(5) no C7 H7 . . .95 no C8 C8a . . 1.381(4) no C8 H8 . . .95 no C8a C9 . . 1.514(4) no C8a C10a . . 1.394(4) no C9 C9a . . 1.513(4) no C9 C12 . . 1.569(4) no C9 H9 . . .95 no C10 C10a . . 1.505(4) no C10 C11 . . 1.531(4) no C10 H10 . . .95 no C11 C12 . . 1.544(4) no C12 C13 . . 1.535(4) no C12 C16 . . 1.536(4) no C13 C14 . . 1.466(4) no C14 C15 . . 1.314(5) no C14 H11 . . .95 no C15 C16 . . 1.474(5) no C15 H12 . . .95 no