#------------------------------------------------------------------------------ #$Date: 2011-09-28 16:24:46 +0200 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/89/2008916.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_2008916 loop_ _publ_author_name 'Kakou-Yao, R.' 'Saba, A.' 'Ebby, N.' 'Pierrot, M.' 'Aycard, J. P.' _publ_section_title ; Tautom\'erie de la 4-(hydroxyph\'enylm\'ethyl\`ene) isochroman-1,3 dione \`a l'\'etat solide ; _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1591 _journal_page_last 1593 _journal_volume 55 _journal_year 1999 _chemical_formula_sum 'C16 H10 O4' _chemical_formula_weight 266.25 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 105.3580(10) _cell_angle_gamma 90.000 _cell_formula_units_Z 4 _cell_length_a 10.1700(10) _cell_length_b 12.8970(10) _cell_length_c 9.8010(10) _cell_measurement_temperature 298 _cell_volume 1239.6(3) _exptl_crystal_density_diffrn 1.42 _[local]_cod_cif_authors_sg_H-M 'P 21/c' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_atom_site_thermal_displace_type' tag value 'Uij' was replaced with 'Uani' value 20 times. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_database_code 2008916 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,-z -x,+y+1/2,-z+1/2 +x,-y+1/2,+z+1/2 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 O2 0.0517(3) 0.0598(4) 0.0579(3) 0.0038(3) -.0022(3) 0.0111(3) O19 0.0689(4) 0.0481(4) 0.0782(4) 0.0131(3) 0.0120(3) 0.0086(3) O20 0.0725(4) 0.0465(4) 0.0794(4) 0.0072(3) 0.0002(3) -.0115(3) O18 0.0636(4) 0.0904(5) 0.0658(4) -.0113(3) -.0188(3) 0.0078(3) C10 0.0368(4) 0.0458(4) 0.0457(4) 0.0009(3) 0.0119(3) -.0003(3) C12 0.0436(4) 0.0408(4) 0.0462(4) -.0045(3) 0.0061(3) -.0053(3) C5 0.0449(4) 0.0470(5) 0.0467(4) 0.0006(3) 0.0058(3) 0.0000(3) C17 0.0593(5) 0.0518(5) 0.0497(5) -.0036(4) 0.0162(4) -.0053(3) C9 0.0367(4) 0.0544(5) 0.0472(4) -.0023(3) 0.0083(3) -.0018(3) C11 0.0518(5) 0.0430(5) 0.0484(5) 0.0014(3) 0.0127(3) -.0034(3) C14 0.0491(5) 0.0584(5) 0.0656(6) 0.0047(4) 0.0107(4) -.0073(4) C15 0.0548(5) 0.0482(5) 0.0602(5) 0.0012(4) -.0055(4) 0.0004(4) C4 0.0416(4) 0.0454(5) 0.0460(4) 0.0032(3) 0.0096(3) 0.0013(3) C13 0.0554(5) 0.0610(5) 0.0418(4) 0.0017(4) 0.0086(3) -.0049(3) C16 0.0737(6) 0.0543(5) 0.0433(4) -.0031(4) 0.0014(4) 0.0017(3) C6 0.0513(5) 0.0472(5) 0.0632(5) 0.0040(4) 0.0121(4) 0.0036(4) C8 0.0442(5) 0.0611(6) 0.0621(5) -.0066(4) 0.0043(4) -.0109(4) C1 0.0415(4) 0.0654(6) 0.0532(5) -.0038(4) 0.0048(4) 0.0048(4) C7 0.0529(5) 0.0472(5) 0.0785(6) -.0043(4) 0.0111(4) -.0093(4) C3 0.0440(4) 0.0527(5) 0.0551(5) 0.0044(4) 0.0128(3) 0.0073(3) 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_occupancy O2 0.44609(6) 0.05201(4) 0.66535(6) 0.0594(3) Uani 1.00 O19 0.36510(6) -0.07669(5) 0.52356(7) 0.0676(3) Uani 1.00 O20 0.15300(6) -0.05819(5) 0.32655(7) 0.0699(3) Uani 1.00 O18 0.55125(7) 0.17496(5) 0.80735(7) 0.0783(4) Uani 1.00 C10 0.28446(7) 0.19963(5) 0.48205(7) 0.0437(3) Uani 1.00 C12 0.03068(7) 0.09442(6) 0.27437(8) 0.0452(4) Uani 1.00 C5 0.21998(8) 0.27780(6) 0.38831(8) 0.0480(4) Uani 1.00 C17 0.00121(9) 0.09795(6) 0.12800(9) 0.0548(4) Uani 1.00 C9 0.38351(7) 0.23180(6) 0.60277(8) 0.0474(4) Uani 1.00 C11 0.15635(8) 0.04245(6) 0.35658(8) 0.0490(4) Uani 1.00 C14 -0.18493(8) 0.17305(7) 0.26236(9) 0.0596(4) Uani 1.00 C15 -0.21350(9) 0.17678(6) 0.11667(9) 0.0578(4) Uani 1.00 C4 0.26153(7) 0.08767(6) 0.45673(8) 0.0456(4) Uani 1.00 C13 -0.06318(8) 0.13270(6) 0.34060(8) 0.0543(4) Uani 1.00 C16 -0.11980(10) 0.14003(7) 0.04948(8) 0.0599(5) Uani 1.00 C6 0.25096(8) 0.38054(6) 0.41630(9) 0.0556(4) Uani 1.00 C8 0.41206(8) 0.33667(7) 0.63146(9) 0.0581(4) Uani 1.00 C1 0.46544(8) 0.15647(7) 0.70053(9) 0.0553(4) Uani 1.00 C7 0.34594(9) 0.41089(7) 0.53960(10) 0.0618(5) Uani 1.00 C3 0.35770(8) 0.01694(6) 0.54500(9) 0.0519(4) Uani 1.00 H5 0.15318 0.25790 0.30331 0.05000 Uiso 1.00 H17 0.06601 0.07095 0.08160 0.05000 Uiso 1.00 H14 -0.25083 0.19915 0.30796 0.05000 Uiso 1.00 H15 -0.29850 0.20538 0.06237 0.05000 Uiso 1.00 H13 -0.04438 0.13070 0.44190 0.05000 Uiso 1.00 H16 -0.13940 0.14343 -0.05172 0.05000 Uiso 1.00 H6 0.20566 0.43174 0.34910 0.05000 Uiso 1.00 H8 0.47786 0.35657 0.71716 0.05000 Uiso 1.00 H7 0.36574 0.48289 0.55997 0.05000 Uiso 1.00 H20 0.2365 -0.08540 0.3873 0.050 Uiso 1.00 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 O2 C1 . . 1.392(2) ? O2 C3 . . 1.357(2) ? O19 C3 . . 1.231(2) yes O20 C11 . . 1.329(2) yes O18 C1 . . 1.196(2) ? C10 C5 . . 1.404(2) ? C10 C9 . . 1.3980(10) ? C10 C4 . . 1.473(2) ? C12 C17 . . 1.386(2) ? C12 C11 . . 1.479(2) yes C12 C13 . . 1.380(2) ? C5 C6 . . 1.373(2) ? C17 C16 . . 1.378(2) ? C9 C8 . . 1.396(2) ? C9 C1 . . 1.461(2) ? C11 C4 . . 1.375(2) yes C14 C15 . . 1.381(2) ? C14 C13 . . 1.374(2) ? C15 C16 . . 1.378(2) ? C4 C3 . . 1.445(2) ? C6 C7 . . 1.388(2) ? C8 C7 . . 1.363(2) ? O19 H20 . . 1.61(2) yes