#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/22/2202259.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_2202259 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2003 _journal_volume 59 _journal_page_first o756 _journal_page_last o758 _publ_section_title ; (5aR,8aR,9R)-9-(3,4,5-Trimethoxyphenyl)-5a,6,8a,9- tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxole-5,8-dione ; loop_ _publ_author_name 'Jian-Feng Shi' 'Yan-Guang Wang' _chemical_formula_moiety 'C22 H20 O8' _chemical_formula_sum 'C22 H20 O8' _chemical_formula_iupac 'C22 H20 O8' _chemical_formula_weight 412.38 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 6.4927(9) _cell_length_b 12.1940(11) _cell_length_c 24.9681(18) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1976.8(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.386 _exptl_crystal_density_meas 1.379 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 C2 0.3339(7) -0.2267(3) 0.06118(18) 0.0853(12) Uani d . 1 . . C H2A 0.2786 -0.276 0.0343 0.102 Uiso calc R 1 . . H H2B 0.3792 -0.2699 0.0916 0.102 Uiso calc R 1 . . H C3A 0.4716(6) -0.0592(2) 0.05652(11) 0.0527(8) Uani d . 1 . . C C4 0.5954(5) 0.0284(2) 0.05157(11) 0.0506(7) Uani d . 1 . . C H4 0.7248 0.0222 0.0359 0.061 Uiso calc R 1 . . H C4A 0.5225(5) 0.1307(2) 0.07098(10) 0.0426(6) Uani d . 1 . . C C5 0.6568(5) 0.2269(2) 0.06469(10) 0.0451(6) Uani d . 1 . . C C5A 0.5788(4) 0.3315(2) 0.08826(11) 0.0458(7) Uani d . 1 . . C H5A 0.6144 0.3326 0.1264 0.055 Uiso calc R 1 . . H C6 0.6426(6) 0.4404(3) 0.06363(14) 0.0668(9) Uani d . 1 . . C H6A 0.7728 0.4653 0.0783 0.08 Uiso calc R 1 . . H H6B 0.6551 0.4344 0.025 0.08 Uiso calc R 1 . . H C8 0.3044(6) 0.4577(3) 0.09154(12) 0.0552(8) Uani d . 1 . . C C8A 0.3467(5) 0.3369(2) 0.08316(10) 0.0447(7) Uani d . 1 . . C H8A 0.3161 0.3221 0.0454 0.054 Uiso calc R 1 . . H C9 0.2392(4) 0.2475(2) 0.11477(10) 0.0419(6) Uani d . 1 . . C H9 0.0927 0.25 0.1054 0.05 Uiso calc R 1 . . H C9A 0.3252(5) 0.1386(2) 0.09408(10) 0.0422(6) Uani d . 1 . . C C10 0.2017(5) 0.0453(3) 0.09833(11) 0.0518(7) Uani d . 1 . . C H10 0.0713 0.0489 0.1136 0.062 Uiso calc R 1 . . H C10A 0.2784(5) -0.0513(3) 0.07935(12) 0.0548(8) Uani d . 1 . . C C11 0.2552(4) 0.2596(2) 0.17518(10) 0.0398(6) Uani d . 1 . . C C12 0.1103(4) 0.3232(2) 0.20177(10) 0.0435(6) Uani d . 1 . . C H12 0.0054 0.3569 0.1825 0.052 Uiso calc R 1 . . H C13 0.1204(5) 0.3368(2) 0.25649(11) 0.0470(7) Uani d . 1 . . C C13A -0.1912(6) 0.4404(3) 0.25986(15) 0.0718(10) Uani d . 1 . . C H13A -0.2721 0.4813 0.2851 0.108 Uiso calc R 1 . . H H13B -0.2719 0.381 0.2458 0.108 Uiso calc R 1 . . H H13C -0.1493 0.4876 0.2311 0.108 Uiso calc R 1 . . H C14 0.2758(4) 0.2861(2) 0.28575(10) 0.0463(7) Uani d . 1 . . C C14A 0.1794(6) 0.2143(3) 0.36825(13) 0.0753(10) Uani d . 1 . . C H14A 0.1906 0.2261 0.4062 0.113 Uiso calc R 1 . . H H14B 0.2388 0.1447 0.3592 0.113 Uiso calc R 1 . . H H14C 0.0368 0.215 0.358 0.113 Uiso calc R 1 . . H C15 0.4209(4) 0.2224(2) 0.25943(10) 0.0453(7) Uani d . 1 . . C C15A 0.7144(6) 0.1063(3) 0.26739(14) 0.0691(10) Uani d . 1 . . C H15A 0.8075 0.0798 0.2943 0.104 Uiso calc R 1 . . H H15B 0.7899 0.147 0.241 0.104 Uiso calc R 1 . . H H15C 0.6466 0.0454 0.2506 0.104 Uiso calc R 1 . . H C16 0.4108(4) 0.2090(2) 0.20434(10) 0.0427(6) Uani d . 1 . . C H16 0.5084 0.1661 0.1869 0.051 Uiso calc R 1 . . H O1 0.1811(5) -0.15024(19) 0.07740(11) 0.0808(8) Uani d . 1 . . O O3 0.5046(5) -0.16511(18) 0.03935(9) 0.0726(7) Uani d . 1 . . O O5 0.8250(3) 0.22234(18) 0.04240(8) 0.0567(5) Uani d . 1 . . O O7 0.4771(5) 0.51390(17) 0.07818(10) 0.0722(7) Uani d . 1 . . O O8 0.1495(4) 0.50262(19) 0.10486(9) 0.0713(7) Uani d . 1 . . O O13 -0.0150(4) 0.39790(19) 0.28581(8) 0.0664(6) Uani d . 1 . . O O14 0.2866(4) 0.29970(18) 0.34039(7) 0.0615(6) Uani d . 1 . . O O15 0.5659(4) 0.1752(2) 0.29143(8) 0.0647(6) Uani d . 1 . . O 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 C2 0.105(3) 0.0383(18) 0.113(3) -0.008(2) -0.010(3) -0.015(2) C3A 0.076(2) 0.0333(15) 0.0491(15) 0.0050(17) -0.0024(15) -0.0062(12) C4 0.0602(19) 0.0469(17) 0.0446(14) 0.0085(16) 0.0030(14) -0.0045(13) C4A 0.0513(16) 0.0384(15) 0.0380(12) 0.0023(13) -0.0010(12) -0.0027(11) C5 0.0517(16) 0.0466(16) 0.0371(13) -0.0010(15) -0.0023(12) -0.0027(12) C5A 0.0575(17) 0.0391(15) 0.0408(13) -0.0051(14) 0.0006(12) -0.0034(12) C6 0.082(2) 0.0472(19) 0.071(2) -0.0079(19) 0.012(2) 0.0003(16) C8 0.079(2) 0.0388(17) 0.0477(16) 0.0044(19) -0.0054(16) -0.0037(13) C8A 0.0617(18) 0.0375(15) 0.0349(12) 0.0029(14) -0.0054(12) -0.0031(11) C9 0.0434(14) 0.0375(15) 0.0449(13) 0.0012(13) -0.0032(11) -0.0045(11) C9A 0.0495(16) 0.0370(15) 0.0400(13) 0.0015(14) -0.0056(12) -0.0023(11) C10 0.0555(17) 0.0432(17) 0.0568(16) -0.0026(15) 0.0023(14) -0.0047(13) C10A 0.070(2) 0.0367(16) 0.0575(17) -0.0091(16) -0.0045(16) -0.0023(13) C11 0.0431(13) 0.0322(14) 0.0441(13) -0.0034(12) 0.0022(11) -0.0010(11) C12 0.0450(14) 0.0373(15) 0.0481(14) 0.0017(13) -0.0007(12) -0.0005(12) C13 0.0521(16) 0.0363(16) 0.0526(15) -0.0006(14) 0.0082(13) -0.0076(12) C13A 0.060(2) 0.071(2) 0.083(2) 0.018(2) 0.0100(19) -0.0140(19) C14 0.0565(17) 0.0400(15) 0.0423(13) -0.0055(14) 0.0022(12) -0.0032(12) C14A 0.092(2) 0.081(3) 0.0531(17) 0.009(3) 0.0121(19) 0.0118(18) C15 0.0498(16) 0.0404(16) 0.0458(14) 0.0011(14) -0.0017(12) 0.0046(12) C15A 0.065(2) 0.072(2) 0.069(2) 0.023(2) -0.0089(18) 0.0082(18) C16 0.0449(14) 0.0386(15) 0.0447(13) 0.0065(13) 0.0039(11) 0.0000(12) O1 0.0935(18) 0.0400(13) 0.1090(19) -0.0135(14) 0.0064(16) -0.0126(13) O3 0.1007(19) 0.0381(12) 0.0792(15) 0.0078(14) 0.0064(15) -0.0140(11) O5 0.0533(11) 0.0637(14) 0.0532(10) -0.0043(12) 0.0059(10) -0.0082(10) O7 0.0936(18) 0.0359(12) 0.0870(16) -0.0020(13) 0.0085(16) -0.0005(11) O8 0.0914(18) 0.0474(14) 0.0753(15) 0.0230(15) -0.0043(14) -0.0062(11) O13 0.0717(15) 0.0680(15) 0.0596(12) 0.0249(14) 0.0089(12) -0.0127(11) O14 0.0795(15) 0.0624(14) 0.0427(10) -0.0008(13) -0.0014(10) -0.0089(10) O15 0.0703(14) 0.0737(16) 0.0501(11) 0.0218(13) -0.0076(10) 0.0026(11) 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 C2 O1 . 1.420(5) ? C2 O3 . 1.445(5) ? C2 H2A . 0.97 ? C2 H2B . 0.97 ? C3A C4 . 1.343(4) ? C3A O3 . 1.377(4) ? C3A C10A . 1.381(5) ? C4 C4A . 1.420(4) ? C4 H4 . 0.93 ? C4A C9A . 1.408(4) ? C4A C5 . 1.471(4) ? C5 O5 . 1.227(4) ? C5 C5A . 1.492(4) ? C5A C8A . 1.514(4) ? C5A C6 . 1.521(4) ? C5A H5A . 0.98 ? C6 O7 . 1.446(4) ? C6 H6A . 0.97 ? C6 H6B . 0.97 ? C8 O8 . 1.193(4) ? C8 O7 . 1.356(4) ? C8 C8A . 1.513(4) ? C8A C9 . 1.516(4) ? C8A H8A . 0.98 ? C9 C11 . 1.519(3) ? C9 C9A . 1.530(4) ? C9 H9 . 0.98 ? C9A C10 . 1.396(4) ? C10 C10A . 1.364(4) ? C10 H10 . 0.93 ? C10A O1 . 1.363(4) ? C11 C12 . 1.388(4) ? C11 C16 . 1.390(4) ? C12 C13 . 1.378(4) ? C12 H12 . 0.93 ? C13 O13 . 1.365(3) ? C13 C14 . 1.391(4) ? C13A O13 . 1.413(4) ? C13A H13A . 0.96 ? C13A H13B . 0.96 ? C13A H13C . 0.96 ? C14 O14 . 1.376(3) ? C14 C15 . 1.386(4) ? C14A O14 . 1.433(4) ? C14A H14A . 0.96 ? C14A H14B . 0.96 ? C14A H14C . 0.96 ? C15 O15 . 1.362(3) ? C15 C16 . 1.387(4) ? C15A O15 . 1.413(4) ? C15A H15A . 0.96 ? C15A H15B . 0.96 ? C15A H15C . 0.96 ? C16 H16 . 0.93 ? _cod_database_code 2202259