#------------------------------------------------------------------------------ #$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $ #$Revision: 5310 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006041.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_2006041 _publ_section_title ; Configurations of Cycloadducts formed in Asymmetric Intramolecular Diels--Alder Reactions ; _journal_name_full 'Acta Crystallographica C' _journal_page_first 515 _journal_page_last 517 _journal_volume 53 _journal_year 1997 _chemical_formula_sum 'C14 H18 O5' _chemical_formula_weight 266.29 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 79.235(8) _cell_angle_beta 88.902(10) _cell_angle_gamma 75.125(9) _cell_formula_units_Z 2 _cell_length_a 7.7300(10) _cell_length_b 9.4267(10) _cell_length_c 9.9854(10) _cell_measurement_temperature 293(2) _cell_volume 690.54(14) _exptl_crystal_density_diffrn 1.281 _refine_ls_R_factor_obs 0.0402 _refine_ls_wR_factor_obs 0.1130 _[local]_cod_chemical_formula_sum_orig ' C14 H18 O5' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' 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 ; _cod_database_code 2006041 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 O2 0.0701(8) -0.0148(6) -0.0199(7) 0.0625(8) -0.0247(7) 0.0845(9) O4 0.1097(12) -0.0121(8) -0.0427(9) 0.0565(9) -0.0058(7) 0.0930(11) O10 0.0522(7) -0.0094(4) -0.0055(5) 0.0341(6) -0.0064(5) 0.0665(7) O13 0.0602(8) -0.0202(6) 0.0166(7) 0.0684(8) -0.0152(6) 0.0688(8) O14 0.0466(6) -0.0199(5) 0.0007(5) 0.0595(7) -0.0089(5) 0.0570(7) C1 0.0725(13) -0.0235(11) -0.0162(11) 0.099(2) -0.0312(12) 0.0762(13) C3 0.0566(10) -0.0094(8) -0.0033(8) 0.0519(10) -0.0188(8) 0.0630(10) C5 0.0474(9) -0.0072(7) -0.0030(7) 0.0441(9) -0.0160(8) 0.0652(10) C6 0.0564(10) -0.0172(7) -0.0087(8) 0.0402(9) -0.0098(8) 0.0756(11) C7 0.0458(9) -0.0213(8) 0.0022(9) 0.0631(11) -0.0103(10) 0.0825(13) C8 0.0436(9) -0.0073(7) 0.0055(8) 0.0522(10) -0.0117(8) 0.0713(11) C9 0.0445(8) -0.0076(6) 0.0021(7) 0.0334(8) -0.0074(7) 0.0568(9) C11 0.0454(8) -0.0072(6) -0.0022(7) 0.0369(8) -0.0073(7) 0.0544(9) C12 0.0504(9) -0.0129(7) 0.0023(8) 0.0406(9) -0.0054(7) 0.0565(9) C15 0.0464(8) -0.0102(6) 0.0032(7) 0.0410(8) -0.0090(7) 0.0554(9) C16 0.0625(10) -0.0119(8) -0.0013(8) 0.0553(10) -0.0102(8) 0.0539(9) C17 0.0788(13) -0.0021(10) -0.0131(10) 0.0651(12) -0.0018(9) 0.0664(12) C18 0.092(2) -0.0291(12) -0.0201(11) 0.086(2) -0.0185(11) 0.0722(13) C19 0.087(2) -0.0148(12) 0.0138(11) 0.095(2) -0.0138(11) 0.0626(12) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O2 1.000 0.4357(2) 0.8690(2) 0.72624(14) 0.0710(5) O4 1.000 0.4387(2) 0.6293(2) 0.7513(2) 0.0886(6) O10 1.000 0.16253(14) 0.88910(11) 0.35666(12) 0.0516(4) O13 1.000 -0.1227(2) 0.71575(14) 0.61227(13) 0.0650(5) O14 1.000 -0.06073(14) 0.66869(13) 0.40459(11) 0.0535(4) C1 1.000 0.5701(3) 0.8327(3) 0.8341(2) 0.0801(9) C3 1.000 0.3800(2) 0.7561(2) 0.6963(2) 0.0569(6) C5 1.000 0.2365(2) 0.8118(2) 0.5858(2) 0.0523(5) C6 1.000 0.2954(2) 0.8994(2) 0.4509(2) 0.0565(6) C7 1.000 0.4636(2) 0.8021(2) 0.4050(2) 0.0629(6) C8 1.000 0.4138(2) 0.6970(2) 0.3567(2) 0.0567(6) C9 1.000 0.2153(2) 0.7274(2) 0.3757(2) 0.0455(5) C11 1.000 0.1809(2) 0.6897(2) 0.5296(2) 0.0463(5) C12 1.000 -0.0143(2) 0.6940(2) 0.5260(2) 0.0495(5) C15 1.000 0.0895(2) 0.6590(2) 0.3113(2) 0.0478(5) C16 1.000 0.0159(2) 0.7175(2) 0.1652(2) 0.0578(6) C17 1.000 -0.1012(3) 0.8775(2) 0.1446(2) 0.0744(7) C18 1.000 -0.0969(3) 0.6148(3) 0.1334(2) 0.0815(10) C19 1.000 0.1758(3) 0.7079(3) 0.0722(2) 0.0834(10) H1A 1.000 0.5263(9) 0.7848(17) 0.9162(5) 0.1200 H1B 1.000 0.5966(16) 0.9227(3) 0.8491(12) 0.1200 H1C 1.000 0.6769(8) 0.7666(15) 0.8086(7) 0.1200 H5 1.000 0.1309(2) 0.8760(2) 0.6198(2) 0.0630 H6 1.000 0.3008(2) 1.0014(2) 0.4546(2) 0.0680 H7 1.000 0.5791(2) 0.8136(2) 0.4096(2) 0.0750 H8 1.000 0.4863(2) 0.6203(2) 0.3190(2) 0.0680 H11 1.000 0.2536(2) 0.5902(2) 0.5710(2) 0.0560 H15 1.000 0.1492(2) 0.5527(2) 0.3181(2) 0.0570 H17A 1.000 -0.1978(13) 0.8828(5) 0.2069(12) 0.1120 H17B 1.000 -0.1489(18) 0.9075(7) 0.0527(5) 0.1120 H17C 1.000 -0.0305(6) 0.9429(4) 0.1613(16) 0.1120 H18A 1.000 -0.1989(13) 0.6236(15) 0.1906(13) 0.1220 H18B 1.000 -0.0257(8) 0.5132(3) 0.1503(17) 0.1220 H18C 1.000 -0.137(2) 0.6436(12) 0.0394(5) 0.1220 H19A 1.000 0.2422(14) 0.7761(15) 0.0896(13) 0.1250 H19B 1.000 0.1341(3) 0.734(2) -0.0213(2) 0.1250 H19C 1.000 0.2518(13) 0.6079(6) 0.0899(13) 0.1250 loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance O2 . C1 . 1.442(3) O2 . C3 . 1.329(3) O4 . C3 . 1.193(3) O10 . C6 . 1.440(2) O10 . C9 . 1.450(2) O13 . C12 . 1.198(2) O14 . C12 . 1.351(2) O14 . C15 . 1.470(2) C3 . C5 . 1.502(3) C5 . C6 . 1.568(3) C5 . C11 . 1.526(3) C6 . C7 . 1.505(2) C7 . C8 . 1.321(3) C8 . C9 . 1.502(2) C9 . C11 . 1.545(3) C9 . C15 . 1.509(2) C11 . C12 . 1.500(2) C15 . C16 . 1.525(3) C16 . C17 . 1.525(3) C16 . C18 . 1.535(3) C16 . C19 . 1.526(3) C1 . H1A . 0.959(7) C1 . H1B . 0.960(7) C1 . H1C . 0.960(11) C5 . H5 . 0.980(3) C6 . H6 . 0.981(3) C7 . H7 . 0.930(2) C8 . H8 . 0.930(3) C11 . H11 . 0.980(3) C15 . H15 . 0.980(3) C17 . H17A . 0.960(11) C17 . H17B . 0.959(7) C17 . H17C . 0.960(6) C18 . H18A . 0.960(12) C18 . H18B . 0.960(6) C18 . H18C . 0.961(7) C19 . H19A . 0.960(13) C19 . H19B . 0.960(3) C19 . H19C . 0.960(8)