#------------------------------------------------------------------------------ #$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $ #$Revision: 481 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007458.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_2007458 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 1042 _journal_page_last 1047 _publ_section_title ; Five 3,4-Dihydro-2H,5H-pyrano[3,2-c][1]benzopyran-5-one Derivatives ; loop_ _publ_author_name 'Casalone, Gianluigi' 'Pilati, Tullio' 'Binello, Arianna' _chemical_formula_moiety 'C20 H16 O4' _chemical_formula_sum 'C20 H16 O4' _chemical_formula_weight 320.344 _chemical_melting_point 167 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_space_group_name_Hall 'P 2y1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 8.6640(10) _cell_length_b 10.640(2) _cell_length_c 8.8220(10) _cell_angle_alpha 90.00 _cell_angle_beta 108.380(10) _cell_angle_gamma 90.00 _cell_volume 771.8(2) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.378 _diffrn_ambient_temperature 293(2) _refine_ls_wR_factor_obs .074 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 O1 .4709(4) .2565(4) .3586(4) .0495(10) Uani d . 1 . O C2 .4276(6) .3672(5) .4347(6) .0440(14) Uani d . 1 . C H2 .4444(6) .3508(5) .5481(6) .053 Uiso calc R 1 . H C3 .2559(6) .4093(5) .3531(5) .0409(14) Uani d . 1 . C H3 .2264(6) .4715(5) .4212(5) .049 Uiso calc R 1 . H C4 .1276(6) .3036(5) .3147(6) .0415(14) Uani d . 1 . C H4 .0320(6) .3343(5) .2301(6) .050 Uiso calc R 1 . H C4A .1934(6) .1938(5) .2497(5) .0379(13) Uani d . 1 . C C5 .0773(7) .1067(6) .1536(6) .0462(15) Uani d . 1 . C O6 .1356(4) .0025(4) .0914(4) .0482(11) Uani d . 1 . O C6A .2999(6) -.0147(6) .1196(6) .0412(14) Uani d . 1 . C C7 .3465(7) -.1230(6) .0569(6) .053(2) Uani d . 1 . C H7 .2688(7) -.1804(6) .0000(6) .064 Uiso calc R 1 . H C8 .5082(7) -.1439(7) .0801(6) .057(2) Uani d . 1 . C H8 .5403(7) -.2167(7) .0400(6) .069 Uiso calc R 1 . H C9 .6248(7) -.0581(6) .1626(6) .052(2) Uani d . 1 . C H9 .7342(7) -.0725(6) .1761(6) .062 Uiso calc R 1 . H C10 .5774(6) .0492(5) .2248(6) .0462(15) Uani d . 1 . C H10 .6555(6) .1072(5) .2794(6) .055 Uiso calc R 1 . H C10A .4139(6) .0712(5) .2064(5) .0373(14) Uani d . 1 . C C10B .3541(6) .1768(5) .2725(5) .0377(13) Uani d . 1 . C O11 -.0691(4) .1146(4) .1213(4) .0648(13) Uani d . 1 . O O12 .5289(4) .4626(4) .4172(4) .0530(11) Uani d . 1 . O C13 .4453(7) .5364(6) .2762(7) .066(2) Uani d . 1 . C H13A .5035(7) .5330(6) .1986(7) .080 Uiso calc R 1 . H H13B .4362(7) .6235(6) .3046(7) .080 Uiso calc R 1 . H C14 .2781(6) .4770(6) .2091(6) .053(2) Uani d . 1 . C H14A .2749(6) .4183(6) .1240(6) .064 Uiso calc R 1 . H H14B .1949(6) .5404(6) .1686(6) .064 Uiso calc R 1 . H C15 .0739(6) .2723(5) .4580(5) .0427(14) Uani d . 1 . C C16 .1558(7) .1875(5) .5729(6) .051(2) Uani d . 1 . C H16 .2416(7) .1417(5) .5586(6) .062 Uiso calc R 1 . H C17 .1126(7) .1693(6) .7100(7) .064(2) Uani d . 1 . C H17 .1708(7) .1133(6) .7880(7) .077 Uiso calc R 1 . H C18 -.0173(7) .2348(7) .7301(7) .064(2) Uani d . 1 . C H18 -.0453(7) .2239(7) .8228(7) .077 Uiso calc R 1 . H C19 -.1040(7) .3147(7) .6156(8) .072(2) Uani d . 1 . C H19 -.1935(7) .3570(7) .6275(8) .086 Uiso calc R 1 . H C20 -.0581(6) .3329(6) .4804(7) .060(2) Uani d . 1 . C H20 -.1182(6) .3880(6) .4020(7) .072 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 .035(2) .044(2) .061(2) .004(2) .004(2) -.005(2) C2 .050(4) .037(3) .041(3) .001(3) .008(3) -.001(3) C3 .044(3) .042(3) .037(3) .007(3) .012(3) .001(3) C4 .037(3) .046(4) .038(3) -.002(3) .006(3) -.003(3) C4A .036(3) .043(3) .033(3) .001(3) .009(2) -.005(3) C5 .049(4) .058(4) .032(3) -.004(3) .014(3) -.007(3) O6 .042(2) .054(3) .047(2) -.009(2) .012(2) -.012(2) C6A .047(3) .045(4) .034(3) -.002(3) .017(3) .005(3) C7 .065(4) .046(4) .051(4) -.005(4) .022(3) -.005(3) C8 .071(4) .051(4) .063(4) -.001(4) .039(3) -.011(4) C9 .053(4) .051(4) .061(4) .012(4) .031(3) .006(4) C10 .044(3) .047(4) .050(3) -.002(3) .017(3) .008(3) C10A .041(3) .039(4) .032(3) -.001(3) .011(3) .006(3) C10B .044(3) .037(3) .032(3) -.003(3) .011(3) .000(3) O11 .037(2) .088(3) .066(2) -.009(2) .011(2) -.018(3) O12 .052(2) .045(3) .055(2) -.009(2) .006(2) .000(2) C13 .081(4) .053(4) .064(4) -.011(4) .020(3) .008(4) C14 .060(4) .052(4) .046(3) .007(3) .014(3) .013(3) C15 .034(3) .048(4) .045(3) -.002(3) .012(2) -.001(3) C16 .060(4) .047(4) .051(3) .010(3) .024(3) .006(3) C17 .080(5) .055(4) .065(4) -.003(4) .033(4) .008(4) C18 .071(4) .066(5) .068(4) -.016(4) .039(4) -.006(4) C19 .056(4) .095(6) .075(4) .010(4) .038(3) -.008(4) C20 .053(4) .064(5) .059(4) .014(4) .012(3) .003(4) 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 C10B . 1.355(6) no O1 C2 . 1.462(6) no C2 O12 . 1.383(6) no C2 C3 . 1.502(6) no C2 H2 . .98 no C3 C14 . 1.524(6) no C3 C4 . 1.542(7) no C3 H3 . .98 no C4 C4A . 1.492(6) no C4 C15 . 1.515(6) no C4 H4 . .98 no C4A C10B . 1.355(6) no C4A C5 . 1.432(7) no C5 O11 . 1.211(6) no C5 O6 . 1.400(7) no O6 C6A . 1.378(5) no C6A C10A . 1.386(7) no C6A C7 . 1.392(7) no C7 C8 . 1.368(7) no C7 H7 . .93 no C8 C9 . 1.386(8) no C8 H8 . .93 no C9 C10 . 1.383(8) no C9 H9 . .93 no C10 C10A . 1.394(6) no C10 H10 . .93 no C10A C10B . 1.436(7) no O12 C13 . 1.457(6) no C13 C14 . 1.519(7) no C13 H13A . .97 no C13 H13B . .97 no C14 H14A . .97 no C14 H14B . .97 no C15 C16 . 1.375(6) no C15 C20 . 1.381(6) no C16 C17 . 1.388(6) no C16 H16 . .93 no C17 C18 . 1.382(8) no C17 H17 . .93 no C18 C19 . 1.353(8) no C18 H18 . .93 no C19 C20 . 1.385(7) no C19 H19 . .93 no C20 H20 . .93 no