#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012462.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_2012462 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first o39 _journal_page_last o41 _publ_section_title ; The supramolecular structures of 5-(3-(4-methylphenyl)- and 5-(3-(4-chlorophenyl)-2-propenylidene]-2,2-dimethyl-[1,3] dioxane-4,6-dione ; loop_ _publ_author_name 'Low, John Nicolson' 'Cobo, Justo' 'Nogueras, Manuel' "S\'anchez, Adolfo" 'Insuasty, Braulio' 'Torres, Harlen' _chemical_formula_moiety 'C15 H13 Cl O4' _chemical_formula_sum 'C15 H13 Cl O4' _chemical_formula_weight 292.70 _chemical_melting_point 455K _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.2648(2) _cell_length_b 7.4705(3) _cell_length_c 13.5855(6) _cell_angle_alpha 90.1799(13) _cell_angle_beta 99.8452(14) _cell_angle_gamma 109.576(3) _cell_volume 683.01(4) _cell_formula_units_Z 2 _cell_measurement_temperature 120.0(10) _exptl_crystal_density_diffrn 1.423 _diffrn_ambient_temperature 120.00(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 O1 1.2361(2) .8733(2) .73887(10) .0205(3) Uani d . 1 . . O C2 1.1593(3) .8931(3) .63540(15) .0193(5) Uani d . 1 . . C C21 1.3360(3) .9621(3) .58476(17) .0241(5) Uani d . 1 . . C C22 1.0071(3) .7068(3) .58938(17) .0250(5) Uani d . 1 . . C O3 1.0719(2) 1.0403(2) .63026(11) .0203(4) Uani d . 1 . . O C4 .9434(3) 1.0391(3) .69179(15) .0195(5) Uani d . 1 . . C O4 .8406(2) 1.1372(2) .67387(11) .0259(4) Uani d . 1 . . O C5 .9478(3) .9239(3) .78005(15) .0184(4) Uani d . 1 . . C C6 1.1172(3) .8565(3) .80810(15) .0192(4) Uani d . 1 . . C O6 1.1626(2) .7951(2) .88697(11) .0270(4) Uani d . 1 . . O C7 .8004(3) .8958(3) .83404(16) .0195(4) Uani d . 1 . . C C8 .7819(3) .8043(3) .92632(16) .0205(5) Uani d . 1 . . C C9 .6261(3) .7897(3) .97112(16) .0194(4) Uani d . 1 . . C C91 .5980(3) .7101(3) 1.06755(15) .0184(4) Uani d . 1 . . C C92 .7295(3) .6295(3) 1.12205(16) .0218(5) Uani d . 1 . . C C93 .7025(3) .5620(3) 1.21510(17) .0227(5) Uani d . 1 . . C C94 .5441(3) .5750(3) 1.25471(16) .0207(5) Uani d . 1 . . C Cl97 .51673(8) .49493(8) 1.37336(4) .0283(2) Uani d . 1 . . Cl C95 .4077(3) .6503(3) 1.20245(16) .0220(5) Uani d . 1 . . C C96 .4360(3) .7163(3) 1.10875(16) .0201(5) Uani d . 1 . . C H21A 1.4067 .8705 .5914 .036 Uiso calc PR .50 . . H H21B 1.4252 1.0861 .6162 .036 Uiso calc PR .50 . . H H21C 1.2916 .9749 .5137 .036 Uiso calc PR .50 . . H H21D 1.3423 1.0838 .5561 .036 Uiso calc PR .50 . . H H21E 1.3238 .8682 .5313 .036 Uiso calc PR .50 . . H H21F 1.4574 .9795 .6338 .036 Uiso calc PR .50 . . H H22A 1.0659 .6061 .5973 .038 Uiso calc PR .50 . . H H22B .9644 .7188 .5180 .038 Uiso calc PR .50 . . H H22C .8921 .6746 .6230 .038 Uiso calc PR .50 . . H H22D .8824 .7269 .5616 .038 Uiso calc PR .50 . . H H22E .9839 .6143 .6408 .038 Uiso calc PR .50 . . H H22F 1.0562 .6584 .5359 .038 Uiso calc PR .50 . . H H7 .6968 .9424 .8074 .023 Uiso calc R 1 . . H H8 .8803 .7535 .9561 .025 Uiso calc R 1 . . H H9 .5265 .8350 .9371 .023 Uiso calc R 1 . . H H92 .8385 .6211 1.0947 .026 Uiso calc R 1 . . H H93 .7920 .5073 1.2514 .027 Uiso calc R 1 . . H H95 .2982 .6563 1.2301 .026 Uiso calc R 1 . . H H96 .3434 .7668 1.0718 .024 Uiso calc R 1 . . H 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 .0196(8) .0316(8) .0127(7) .0118(6) .0035(6) .0026(6) C2 .0223(11) .0269(11) .0115(10) .0123(9) .0024(8) .0035(8) C21 .0241(12) .0324(13) .0192(11) .0120(9) .0084(9) .0053(9) C22 .0265(12) .0284(12) .0191(11) .0089(9) .0022(9) -.0003(9) O3 .0223(8) .0278(8) .0143(7) .0115(6) .0065(6) .0047(6) C4 .0182(11) .0247(11) .0149(10) .0071(8) .0016(8) .0003(8) O4 .0275(9) .0386(10) .0188(8) .0197(7) .0058(6) .0071(7) C5 .0190(11) .0220(11) .0139(10) .0073(8) .0016(8) .0001(8) C6 .0194(11) .0254(11) .0128(10) .0080(8) .0024(8) .0010(8) O6 .0284(9) .0424(10) .0159(8) .0192(7) .0043(6) .0088(7) C7 .0197(11) .0221(11) .0158(10) .0065(8) .0021(8) -.0003(8) C8 .0208(11) .0236(11) .0174(11) .0081(8) .0031(8) .0018(9) C9 .0209(11) .0216(11) .0149(10) .0066(8) .0023(8) .0003(8) C91 .0195(11) .0178(10) .0154(10) .0036(8) .0024(8) -.0006(8) C92 .0191(11) .0280(12) .0186(11) .0080(9) .0045(8) .0013(9) C93 .0235(11) .0239(11) .0206(11) .0086(9) .0026(9) .0038(9) C94 .0248(11) .0210(11) .0134(10) .0042(8) .0029(8) .0009(8) Cl97 .0326(4) .0357(4) .0169(3) .0104(2) .0074(2) .0084(2) C95 .0222(11) .0267(11) .0175(11) .0073(9) .0067(8) .0003(9) C96 .0203(11) .0223(11) .0187(11) .0084(8) .0038(8) .0014(8) 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 O1 C6 . 1.361(2) no O1 C2 . 1.448(2) no C2 O3 . 1.439(2) no C2 C21 . 1.500(3) no C2 C22 . 1.509(3) no C21 H21A . .9800 no C21 H21B . .9800 no C21 H21C . .9800 no C21 H21D . .9800 no C21 H21E . .9800 no C21 H21F . .9800 no C22 H22A . .9800 no C22 H22B . .9800 no C22 H22C . .9800 no C22 H22D . .9800 no C22 H22E . .9800 no C22 H22F . .9800 no O3 C4 . 1.353(2) no C4 O4 . 1.208(3) no C4 C5 . 1.480(3) no C5 C7 . 1.359(3) no C5 C6 . 1.473(3) no C6 O6 . 1.205(2) no C7 C8 . 1.435(3) no C7 H7 . .9500 no C8 C9 . 1.348(3) no C8 H8 . .9500 no C9 C91 . 1.458(3) no C9 H9 . .9500 no C91 C96 . 1.401(3) no C91 C92 . 1.404(3) no C92 C93 . 1.383(3) no C92 H92 . .9500 no C93 C94 . 1.382(3) no C93 H93 . .9500 no C94 C95 . 1.392(3) no C94 Cl97 . 1.741(2) no C95 C96 . 1.390(3) no C95 H95 . .9500 no C96 H96 . .9500 no