#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006676.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_2006676 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 1642 _journal_page_last 1644 _publ_section_title ; cis-6-3,5a-Dimethyl-1-oxo-5a,6,8,9-tetrahydro-1H,7H- tetrahydropyrano[4,3-b][1]benzopyran-6-yl Formate ; loop_ _publ_author_name 'Robinson, Paul D.' 'Hua, Duy H.' 'Chen, Yi' 'Meyers, Cal Y.' _chemical_formula_moiety 'C15 H16 O5' _chemical_formula_sum 'C15 H16 O5' _chemical_formula_weight 276.29 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.1708(14) _cell_length_b 10.6960(3) _cell_length_c 7.4317(15) _cell_angle_alpha 92.08(2) _cell_angle_beta 107.800(10) _cell_angle_gamma 92.57(2) _cell_volume 692.4(3) _cell_formula_units_Z 2 _cell_measurement_temperature 296 _exptl_crystal_density_diffrn 1.3252(6) _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_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol C1 .8329(2) .1810(2) 1.0352(3) .0477(5) Uani d . 1 . C O2 .86691(14) .12706(13) .8806(2) .0531(4) Uani d . 1 . O C3 .7609(2) .1070(2) .7066(3) .0497(5) Uani d . 1 . C C4 .6157(2) .1380(2) .6772(3) .0488(5) Uani d . 1 . C C4a .5736(2) .1902(2) .8307(3) .0415(4) Uani d . 1 . C O5 .42675(14) .22057(13) .7906(2) .0539(4) Uani d . 1 . O C5a .3617(2) .2531(2) .9445(3) .0455(5) Uani d . 1 . C C6 .2615(2) .3611(2) .8669(3) .0476(5) Uani d . 1 . C C7 .1981(2) .4239(2) 1.0105(3) .0605(6) Uani d . 1 . C C8 .3277(3) .4719(2) 1.1838(3) .0600(6) Uani d . 1 . C C9 .4262(3) .3651(2) 1.2711(3) .0587(6) Uani d . 1 . C C9a .4837(2) .2972(2) 1.1278(3) .0454(5) Uani d . 1 . C C10 .6299(2) .2741(2) 1.1540(3) .0449(5) Uani d . 1 . C C10a .6774(2) .2120(2) 1.0058(3) .0407(4) Uani d . 1 . C C11 .8269(3) .0483(2) .5677(3) .0716(7) Uani d . 1 . C C12 .2722(3) .1356(2) .9710(4) .0651(6) Uani d . 1 . C C13 .1129(3) .3772(3) .5489(4) .0676(7) Uani d . 1 . C O14 .9388(2) .1961(2) 1.1806(2) .0687(5) Uani d . 1 . O O15 .1390(2) .31244(14) .7033(2) .0624(4) Uani d . 1 . O O16 .1771(2) .4749(2) .5351(2) .0881(6) Uani d . 1 . O H4 .5439 .1255 .5579 .059 Uiso calc R 1 . H H6 .3238 .4241 .8258 .057 Uiso calc R 1 . H H7a .1308 .3643 1.0472 .073 Uiso calc R 1 . H H7b .1385 .4931 .9545 .073 Uiso calc R 1 . H H8a .2855 .5097 1.2763 .072 Uiso calc R 1 . H H8b .3908 .5358 1.1485 .072 Uiso calc R 1 . H H9a .5128 .3986 1.3758 .070 Uiso calc R 1 . H H9b .3660 .3065 1.3205 .070 Uiso calc R 1 . H H10 .7029 .2981 1.2692 .054 Uiso calc R 1 . H H11a .8720 -.0279 .6151 .107 Uiso calc R 1 . H H11b .9042 .1049 .5479 .107 Uiso calc R 1 . H H11c .7473 .0299 .4499 .107 Uiso calc R 1 . H H12a .2199 .1540 1.0619 .098 Uiso calc R 1 . H H12b .3416 .0709 1.0155 .098 Uiso calc R 1 . H H12c .1985 .1078 .8523 .098 Uiso calc R 1 . H H13 .0377 .3437 .4411 .081 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 C1 .0407(11) .0462(11) .0544(12) .0034(8) .0126(9) -.0028(9) O2 .0390(7) .0605(9) .0602(9) .0071(6) .0160(7) -.0047(7) C3 .0504(12) .0483(11) .0526(12) .0059(9) .0192(10) -.0022(9) C4 .0469(11) .0496(11) .0468(11) .0083(9) .0096(9) -.0046(9) C4a .0356(10) .0378(10) .0500(11) .0062(8) .0116(8) -.0002(8) O5 .0380(7) .0699(9) .0491(8) .0143(6) .0065(6) -.0094(7) C5a .0396(10) .0437(11) .0554(12) .0066(8) .0177(9) .0003(9) C6 .0371(10) .0435(11) .0594(12) .0032(8) .0108(9) .0014(9) C7 .0530(13) .0530(12) .084(2) .0177(10) .0318(12) .0096(11) C8 .0692(15) .0546(13) .0663(14) .0136(11) .0350(12) -.0004(11) C9 .0638(14) .0635(14) .0561(12) .0133(11) .0280(11) .0015(11) C9a .0499(11) .0401(10) .0486(11) .0064(8) .0181(9) .0028(8) C10 .0444(11) .0454(11) .0422(10) .0046(8) .0097(8) -.0015(8) C10a .0366(10) .0362(9) .0469(10) .0030(7) .0095(8) -.0011(8) C11 .070(2) .085(2) .0692(15) .0155(13) .0340(13) -.0076(13) C12 .0588(14) .0446(12) .090(2) .0026(10) .0206(12) .0062(11) C13 .0529(14) .077(2) .0633(15) .0111(12) .0043(11) -.0139(14) O14 .0404(8) .0919(12) .0623(10) .0094(8) -.0001(7) -.0138(8) O15 .0417(8) .0559(9) .0772(10) .0043(6) -.0002(7) .0041(8) O16 .0889(13) .107(2) .0613(11) -.0107(12) .0137(9) .0112(10) 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 O2 C3 . 1.362(2) no O2 C1 . 1.392(2) no O5 C4a . 1.345(2) no O5 C5a . 1.480(2) no O14 C1 . 1.211(2) no O15 C13 . 1.326(3) no O15 C6 . 1.441(2) no O16 C13 . 1.200(3) no C1 C10a . 1.431(3) no C3 C4 . 1.341(3) no C3 C11 . 1.481(3) no C4 C4a . 1.416(3) no C4a C10a . 1.362(2) no C5a C12 . 1.522(3) no C5a C9a . 1.518(3) no C5a C6 . 1.527(3) no C6 C7 . 1.513(3) no C7 C8 . 1.515(3) no C8 C9 . 1.526(3) no C9 C9a . 1.504(3) no C9a C10 . 1.330(3) no C10 C10a . 1.453(3) no _cod_database_code 2006676