#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011000.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_2011000 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 674 _journal_page_last 676 _publ_section_title ; (E)-2-Methyl-5-(1-naphthylmethyl)cinnamic acid ; loop_ _publ_author_name 'Gerkin, Roger E.' _chemical_formula_moiety 'C21 H18 O2' _chemical_formula_sum 'C21 H18 O2' _chemical_formula_weight 302.37 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2-x,1/2+y,1/2-z' ' -x, -y, -z' '1/2+x,1/2-y,1/2+z' _cell_length_a 16.9420(10) _cell_length_b 5.932(2) _cell_length_c 17.2650(10) _cell_angle_alpha 90 _cell_angle_beta 108.122(5) _cell_angle_gamma 90 _cell_volume 1649.2(5) _cell_formula_units_Z 4 _cell_measurement_temperature 296 _exptl_crystal_density_diffrn 1.218 _diffrn_ambient_temperature 296 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_calc_attached_atom _atom_site_refinement_flags _atom_site_occupancy O1 .94320(10) -.2712(3) .45540(10) .0926(8) Uani d ? . 1.000 O2 .90840(10) -.5568(3) .52070(10) .0887(8) Uani d ? . 1.000 C1 .72300(10) .0802(4) .44830(10) .0505(8) Uani d ? . 1.000 C2 .69070(10) .2399(4) .38720(10) .0561(9) Uani d ? . 1.000 C3 .6215(2) .3599(5) .38820(10) .0650(10) Uani d ? . 1.000 C4 .58520(10) .3281(5) .4489(2) .0623(9) Uani d ? . 1.000 C5 .61710(10) .1754(4) .51080(10) .0502(8) Uani d ? . 1.000 C6 .68540(10) .0520(4) .50930(10) .0524(8) Uani d ? . 1.000 C7 .7960(2) -.0554(5) .4502(2) .0610(10) Uani d ? . 1.000 C8 .8160(2) -.2541(5) .4838(2) .0660(10) Uani d ? . 1.000 C9 .8931(2) -.3666(5) .4859(2) .0660(10) Uani d ? . 1.000 C10 .7284(2) .2813(5) .3200(2) .0850(10) Uani d ? . 1.000 C11 .57860(10) .1459(4) .57820(10) .0542(8) Uani d ? . 1.000 C12 .60400(10) .3214(4) .64530(10) .0469(8) Uani d ? . 1.000 C13 .66120(10) .4832(5) .64710(10) .0566(9) Uani d ? . 1.000 C14 .6828(2) .6481(5) .7091(2) .0710(10) Uani d ? . 1.000 C15 .6452(2) .6509(5) .7676(2) .0750(10) Uani d ? . 1.000 C16 .5440(2) .4906(6) .8278(2) .0870(10) Uani d ? . 1.000 C17 .4866(2) .3328(7) .8285(2) .0940(10) Uani d ? . 1.000 C18 .4681(2) .1594(5) .7706(2) .0830(10) Uani d ? . 1.000 C19 .5064(2) .1532(5) .71180(10) .0640(10) Uani d ? . 1.000 C20 .56540(10) .3179(4) .70830(10) .0505(8) Uani d ? . 1.000 C21 .5853(2) .4885(5) .7685(2) .0596(9) Uani d ? . 1.000 H1 .9867 -.3214 .4626 .111 Uiso d ? . .500 H2 .9517 -.6069 .5278 .106 Uiso d ? . .500 H3 .5975 .4700 .3450 .078 Uiso c C3 . 1.000 H4 .5358 .4159 .4478 .075 Uiso c C4 . 1.000 H6 .7085 -.0594 .5523 .063 Uiso c C6 . 1.000 H7 .8340(10) .011(4) .4250(10) .064(8) Uiso d ? . 1.000 H8 .7820(10) -.343(4) .5100(10) .083(9) Uiso d ? . 1.000 H10C .7340 .1377 .2940 .103 Uiso c C10 . 1.000 H10A .7833 .3503 .3428 .103 Uiso c C10 . 1.000 H10B .6924 .3827 .2793 .103 Uiso c C10 . 1.000 H11A .5181 .1523 .5539 .065 Uiso c C11 . 1.000 H11B .5946 -.0027 .6029 .065 Uiso c C11 . 1.000 H13 .6881 .4856 .6044 .068 Uiso c C13 . 1.000 H14 .7253 .7610 .7097 .086 Uiso c C14 . 1.000 H15 .6599 .7675 .8099 .089 Uiso c C15 . 1.000 H16 .5570 .6091 .8695 .104 Uiso c C16 . 1.000 H17 .4578 .3398 .8696 .112 Uiso c C17 . 1.000 H18 .4276 .0428 .7722 .100 Uiso c C18 . 1.000 H19 .4927 .0319 .6712 .077 Uiso c C19 . 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 .0820(10) .092(2) .128(2) .0310(10) .0670(10) .0380(10) O2 .0750(10) .0650(10) .139(2) .0250(10) .0520(10) .0300(10) C1 .050(2) .052(2) .055(2) .0100(10) .0240(10) -.0010(10) C2 .058(2) .062(2) .053(2) .012(2) .0240(10) .007(2) C3 .067(2) .070(2) .061(2) .025(2) .0230(10) .015(2) C4 .058(2) .069(2) .063(2) .021(2) .023(2) .002(2) C5 .052(2) .053(2) .050(2) .004(2) .0220(10) -.0030(10) C6 .053(2) .049(2) .056(2) .0090(10) .0180(10) .0030(10) C7 .057(2) .067(2) .066(2) .012(2) .029(2) .007(2) C8 .057(2) .064(2) .088(2) .019(2) .037(2) .009(2) C9 .063(2) .059(2) .084(2) .014(2) .033(2) .008(2) C10 .096(2) .099(3) .075(2) .025(2) .046(2) .018(2) C11 .057(2) .051(2) .060(2) .0070(10) .0260(10) -.005(2) C12 .045(2) .046(2) .046(2) .0100(10) .0100(10) .0010(10) C13 .051(2) .060(2) .056(2) .003(2) .0140(10) .002(2) C14 .067(2) .062(2) .071(2) -.007(2) .002(2) -.004(2) C15 .081(2) .072(2) .060(2) .002(2) .006(2) -.020(2) C16 .099(3) .107(3) .056(2) .024(2) .026(2) -.015(2) C17 .100(3) .132(4) .062(2) .024(3) .044(2) .004(2) C18 .088(2) .097(3) .077(2) .003(2) .044(2) .004(2) C19 .074(2) .067(2) .061(2) .004(2) .033(2) -.002(2) C20 .052(2) .051(2) .048(2) .0160(10) .0150(10) .0020(10) C21 .060(2) .066(2) .050(2) .015(2) .0120(10) -.006(2) 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 C9 . . 1.263(3) no O1 H1 . . .77 no O2 C9 . . 1.267(3) no O2 H2 . . .77 no C1 C2 . . 1.396(3) no C1 C6 . . 1.399(3) no C1 C7 . . 1.468(3) no C2 C3 . . 1.376(3) no C2 C10 . . 1.510(3) no C3 C4 . . 1.383(3) no C3 H3 . . .98 no C4 C5 . . 1.377(3) no C4 H4 . . .98 no C5 C6 . . 1.377(3) no C5 C11 . . 1.510(3) no C6 H6 . . .98 no C7 C8 . . 1.311(3) no C7 H7 . . .96(2) no C8 C9 . . 1.459(3) no C8 H8 . . 1.00(2) no C10 H10C . . .98 no C10 H10A . . .98 no C10 H10B . . .98 no C11 C12 . . 1.517(3) no C11 H11A . . .98 no C11 H11B . . .98 no C12 C13 . . 1.357(3) no C12 C20 . . 1.432(3) no C13 C14 . . 1.411(3) no C13 H13 . . .98 no C14 C15 . . 1.353(3) no C14 H14 . . .98 no C15 C21 . . 1.403(3) no C15 H15 . . .98 no C16 C17 . . 1.352(4) no C16 C21 . . 1.410(3) no C16 H16 . . .98 no C17 C18 . . 1.401(4) no C17 H17 . . .98 no C18 C19 . . 1.364(3) no C18 H18 . . .98 no C19 C20 . . 1.413(3) no C19 H19 . . .98 no C20 C21 . . 1.415(3) no