#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007460.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_2007460 _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 ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Casalone, Gianluigi' 'Pilati, Tullio' 'Binello, Arianna' _chemical_formula_moiety 'C20 H18 O4' _chemical_formula_sum 'C20 H18 O4' _chemical_formula_weight 322.36 _chemical_melting_point .154E-152 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 11.6820(10) _cell_length_b 11.1010(10) _cell_length_c 12.6100(10) _cell_angle_alpha 90.00 _cell_angle_beta 93.660(10) _cell_angle_gamma 90.00 _cell_volume 1632.0(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.312 _diffrn_ambient_temperature 293(2) _refine_ls_wR_factor_obs .087 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 .85596(8) .62384(9) .55424(8) .0598(3) Uani d . 1 . O C2 .86301(13) .52948(15) .63527(13) .0625(4) Uani d . 1 . C H2 .9445(13) .5063(14) .6349(10) .063(4) Uiso d . 1 . H C3 .82955(13) .5781(2) .73998(13) .0629(4) Uani d . 1 . C H3A .8378(12) .5135(15) .7939(11) .068(4) Uiso d . 1 . H H3B .8843(14) .6438(14) .7629(12) .072(5) Uiso d . 1 . H C4 .70679(12) .62793(12) .73304(11) .0494(3) Uani d . 1 . C H4 .7006(12) .6837(12) .7914(11) .059(4) Uiso d . 1 . H C4A .69163(11) .70364(11) .63436(10) .0449(3) Uani d . 1 . C C5 .59852(12) .78961(11) .62908(11) .0486(3) Uani d . 1 . C O6 .58746(8) .86561(8) .54252(7) .0550(3) Uani d . 1 . O C6A .66456(11) .86409(11) .46416(10) .0472(3) Uani d . 1 . C C7 .64829(14) .94824(13) .38337(12) .0575(4) Uani d . 1 . C H7 .5902(14) .9997(15) .3858(12) .071(5) Uiso d . 1 . H C8 .72352(14) .95002(15) .30397(13) .0633(4) Uani d . 1 . C H8 .7155(13) 1.0110(16) .2500(13) .076(5) Uiso d . 1 . H C9 .81290(14) .86821(15) .30365(13) .0620(4) Uani d . 1 . C H9 .8632(13) .8689(14) .2471(13) .071(5) Uiso d . 1 . H C10 .82812(13) .78424(14) .38350(12) .0550(4) Uani d . 1 . C H10 .8884(13) .7245(14) .3837(11) .063(4) Uiso d . 1 . H C10A .75411(10) .78161(11) .46640(10) .0449(3) Uani d . 1 . C C10B .76537(11) .69979(11) .55596(11) .0465(3) Uani d . 1 . C O11 .52834(9) .80138(9) .69490(8) .0642(3) Uani d . 1 . O O12 .79137(8) .43532(9) .60363(8) .0629(3) Uani d . 1 . O C13 .8258(2) .3653(2) .5156(2) .0934(7) Uani d . 1 . C H13A .8452(18) .4174(18) .4598(17) .109(7) Uiso d . 1 . H H13B .897(3) .323(2) .539(2) .161(11) Uiso d . 1 . H C14 .7334(2) .2799(2) .4827(2) .0906(6) Uani d . 1 . C H14A .748(2) .229(2) .422(2) .125(8) Uiso d . 1 . H H14B .6982(19) .232(2) .542(2) .133(8) Uiso d . 1 . H H14C .666(3) .324(3) .453(3) .199(14) Uiso d . 1 . H C15 .61506(11) .53156(11) .74320(10) .0464(3) Uani d . 1 . C C16 .54912(12) .48782(13) .65689(12) .0552(4) Uani d . 1 . C H16 .5603(12) .5203(14) .5881(12) .066(4) Uiso d . 1 . H C17 .46982(14) .39798(15) .6684(2) .0680(4) Uani d . 1 . C H17 .4232(14) .3693(15) .6088(13) .082(5) Uiso d . 1 . H C18 .45342(15) .35022(15) .7662(2) .0705(5) Uani d . 1 . C H18 .3976(16) .2890(17) .7722(14) .094(6) Uiso d . 1 . H C19 .51640(15) .3934(2) .8537(2) .0705(5) Uani d . 1 . C H19 .5069(14) .3633(15) .9232(13) .080(5) Uiso d . 1 . H C20 .59714(13) .48373(15) .84258(13) .0604(4) Uani d . 1 . C H20 .6427(13) .5151(14) .9026(12) .073(5) Uiso d . 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 .0452(5) .0577(6) .0772(7) .0081(5) .0097(5) .0159(5) C2 .0424(8) .0609(9) .0839(11) .0071(7) .0006(7) .0194(8) C3 .0535(9) .0633(10) .0696(10) -.0063(8) -.0141(8) .0148(9) C4 .0529(8) .0468(8) .0474(8) -.0057(6) -.0042(6) -.0015(6) C4A .0442(7) .0400(7) .0499(7) -.0066(6) -.0014(6) -.0002(6) C5 .0497(8) .0404(7) .0558(8) -.0058(6) .0046(7) -.0033(6) O6 .0558(6) .0469(5) .0629(6) .0090(4) .0091(5) .0063(4) C6A .0465(7) .0412(7) .0538(8) -.0055(6) .0014(6) -.0009(6) C7 .0603(9) .0462(8) .0650(10) .0007(7) -.0024(8) .0057(7) C8 .0685(10) .0602(10) .0602(10) -.0115(8) -.0027(8) .0143(8) C9 .0586(9) .0703(10) .0574(9) -.0135(8) .0068(8) .0063(8) C10 .0459(8) .0578(9) .0614(9) -.0059(7) .0026(7) -.0001(7) C10A .0422(7) .0416(7) .0503(7) -.0080(6) -.0005(6) -.0006(6) C10B .0381(7) .0406(7) .0600(8) -.0034(6) -.0022(6) .0009(6) O11 .0661(6) .0581(6) .0707(7) .0059(5) .0218(6) .0017(5) O12 .0560(6) .0552(6) .0783(7) .0046(5) .0109(5) .0031(5) C13 .094(2) .0844(14) .106(2) .0096(13) .0408(14) -.0123(13) C14 .117(2) .0890(15) .0657(12) -.0025(14) .0050(12) -.0086(12) C15 .0469(7) .0410(7) .0514(8) .0011(6) .0046(6) .0009(6) C16 .0573(8) .0536(8) .0550(9) -.0119(7) .0065(7) -.0059(7) C17 .0630(10) .0615(10) .0801(12) -.0155(8) .0082(9) -.0130(9) C18 .0560(10) .0489(9) .1078(15) -.0063(8) .0158(10) .0052(9) C19 .0646(10) .0658(10) .0827(12) .0065(8) .0157(9) .0300(10) C20 .0582(9) .0624(9) .0602(9) .0019(8) -.0002(8) .0126(8) 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 . 1.3543(15) no O1 C2 . 1.462(2) no C2 O12 . 1.382(2) no C2 C3 . 1.501(2) no C2 H2 . .987(15) no C3 C4 . 1.534(2) no C3 H3A . .99(2) no C3 H3B . 1.00(2) no C4 C4A . 1.503(2) no C4 C15 . 1.525(2) no C4 H4 . .967(14) no C4A C10B . 1.353(2) no C4A C5 . 1.445(2) no C5 O11 . 1.210(2) no C5 O6 . 1.379(2) no O6 C6A . 1.379(2) no C6A C7 . 1.386(2) no C6A C10A . 1.389(2) no C7 C8 . 1.374(2) no C7 H7 . .89(2) no C8 C9 . 1.384(2) no C8 H8 . .96(2) no C9 C10 . 1.375(2) no C9 H9 . .95(2) no C10 C10A . 1.399(2) no C10 H10 . .97(2) no C10A C10B . 1.449(2) no O12 C13 . 1.434(2) no C13 C14 . 1.476(3) no C13 H13A . .95(2) no C13 H13B . .99(3) no C14 H14A . .97(3) no C14 H14B . 1.02(3) no C14 H14C . .98(3) no C15 C16 . 1.381(2) no C15 C20 . 1.389(2) no C16 C17 . 1.375(2) no C16 H16 . .956(15) no C17 C18 . 1.367(2) no C17 H17 . .95(2) no C18 C19 . 1.372(3) no C18 H18 . .95(2) no C19 C20 . 1.390(2) no C19 H19 . .95(2) no C20 H20 . .96(2) no _cod_database_code 2007460