#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007462.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_2007462 _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 'C22 H20 O6' _chemical_formula_sum 'C22 H20 O6' _chemical_formula_weight 380.38 _chemical_melting_point 145 _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 10.3920(10) _cell_length_b 17.1920(10) _cell_length_c 11.1930(10) _cell_angle_alpha 90.00 _cell_angle_beta 107.394(6) _cell_angle_gamma 90.00 _cell_volume 1908.3(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.324 _diffrn_ambient_temperature 293(2) _refine_ls_wR_factor_obs .088 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 .19779(15) .42792(8) .35458(13) .0514(4) Uani d . 1 . O C2 .2835(2) .36933(14) .3230(2) .0520(6) Uani d . 1 . C H2 .375(2) .3805(10) .3892(17) .036(5) Uiso d . 1 . H C3 .2284(2) .28940(14) .3286(2) .0490(6) Uani d . 1 . C H3A .290(2) .2513(11) .3065(19) .047(6) Uiso d . 1 . H H3B .226(2) .2804(11) .413(2) .044(6) Uiso d . 1 . H C4 .0826(2) .27933(11) .2390(2) .0395(5) Uani d . 1 . C C4A .0038(2) .35190(11) .2494(2) .0360(5) Uani d . 1 . C C5 -.1415(2) .34780(12) .2017(2) .0392(5) Uani d . 1 . C O6 -.21589(14) .41091(8) .21832(13) .0481(4) Uani d . 1 . O C6A -.1551(2) .47721(12) .2785(2) .0447(5) Uani d . 1 . C C7 -.2381(3) .53624(14) .2948(2) .0589(7) Uani d . 1 . C H7 -.338(3) .5302(14) .261(2) .073(8) Uiso d . 1 . H C8 -.1813(4) .6029(2) .3554(2) .0668(8) Uani d . 1 . C H8 -.232(3) .6463(16) .372(2) .081(8) Uiso d . 1 . H C9 -.0427(4) .61133(15) .3997(2) .0656(8) Uani d . 1 . C H9 -.004(3) .6582(17) .436(3) .090(9) Uiso d . 1 . H C10 .0407(3) .55236(13) .3834(2) .0539(6) Uani d . 1 . C H10 .136(2) .5576(13) .414(2) .060(7) Uiso d . 1 . H C10A -.0157(2) .48366(11) .3218(2) .0427(5) Uani d . 1 . C C10B .0636(2) .41742(12) .3057(2) .0394(5) Uani d . 1 . C O11 -.20527(15) .29256(8) .14691(14) .0517(4) Uani d . 1 . O O12 .2945(2) .38454(10) .20514(15) .0621(5) Uani d . 1 . O C13 .3515(4) .4588(2) .1887(4) .0863(10) Uani d . 1 . C H13A .380(3) .4835(17) .268(3) .096(10) Uiso d . 1 . H H13B .426(4) .454(2) .151(4) .137(13) Uiso d . 1 . H C14 .2573(5) .5034(2) .0894(4) .152(2) Uani d . 1 . C H14A .2971(5) .5525(2) .0799(4) .228 Uiso calc R 1 . H H14B .1756(5) .5120(2) .1108(4) .228 Uiso calc R 1 . H H14C .2372(5) .4749(2) .0122(4) .228 Uiso calc R 1 . H C15 .0859(2) .26312(12) .1045(2) .0411(5) Uani d . 1 . C C16 .0358(2) .31656(13) .0097(2) .0465(5) Uani d . 1 . C H16 -.009(2) .3637(12) .0286(19) .048(6) Uiso d . 1 . H C17 .0465(3) .3050(2) -.1092(2) .0584(7) Uani d . 1 . C H17 .011(2) .3453(13) -.174(2) .066(7) Uiso d . 1 . H C18 .1070(3) .2392(2) -.1359(3) .0645(7) Uani d . 1 . C H18 .113(3) .2302(15) -.218(3) .083(8) Uiso d . 1 . H C19 .1566(3) .1846(2) -.0438(3) .0659(7) Uani d . 1 . C H19 .195(3) .1344(16) -.060(3) .085(9) Uiso d . 1 . H C20 .1471(3) .1970(2) .0761(2) .0570(6) Uani d . 1 . C H20 .180(3) .1583(14) .138(2) .073(8) Uiso d . 1 . H C21 .0242(2) .20979(13) .2928(2) .0441(5) Uani d . 1 . C O22 .0145(2) .14416(9) .2553(2) .0666(5) Uani d . 1 . O O23 -.0079(2) .23165(8) .39535(13) .0522(4) Uani d . 1 . O C24 -.0504(4) .1715(2) .4650(3) .0633(7) Uani d . 1 . C H24A -.079(3) .1995(18) .536(3) .116(11) Uiso d . 1 . H H24B -.118(4) .141(2) .420(3) .123(14) Uiso d . 1 . H H24C .015(4) .134(2) .494(3) .120(13) 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 .0440(9) .0561(9) .0526(9) -.0099(7) .0120(7) -.0111(7) C2 .0368(13) .065(2) .0521(15) -.0024(12) .0098(11) -.0066(12) C3 .0410(13) .060(2) .0433(14) .0082(12) .0083(10) .0045(11) C4 .0395(12) .0389(11) .0394(11) .0027(9) .0109(9) .0039(9) C4A .0375(12) .0383(11) .0328(10) -.0010(9) .0113(9) .0016(9) C5 .0433(13) .0390(12) .0370(11) .0028(10) .0145(10) .0057(10) O6 .0437(9) .0435(8) .0575(9) .0066(7) .0157(7) -.0006(7) C6A .0599(15) .0381(12) .0398(12) .0066(11) .0203(11) .0070(10) C7 .075(2) .052(2) .0544(15) .0195(14) .0263(14) .0057(12) C8 .107(3) .049(2) .053(2) .026(2) .036(2) .0087(13) C9 .120(3) .0370(14) .0452(14) .001(2) .032(2) .0002(11) C10 .081(2) .0425(14) .0401(13) -.0054(14) .0203(13) .0008(11) C10A .0588(15) .0384(12) .0335(11) .0009(11) .0175(10) .0033(9) C10B .0426(13) .0435(12) .0330(11) -.0042(10) .0128(9) .0030(9) O11 .0440(9) .0483(9) .0606(10) -.0066(7) .0126(7) -.0056(8) O12 .0621(11) .0712(11) .0595(11) -.0200(9) .0279(8) -.0096(9) C13 .092(2) .091(2) .088(2) -.049(2) .046(2) -.019(2) C14 .204(5) .104(3) .118(3) -.061(3) .002(3) .037(3) C15 .0362(12) .0463(12) .0419(12) -.0012(10) .0136(9) -.0013(10) C16 .0434(13) .0529(14) .0444(13) -.0019(11) .0150(10) -.0001(11) C17 .054(2) .080(2) .0428(14) -.0027(14) .0172(11) .0097(14) C18 .053(2) .099(2) .045(2) -.0055(15) .0200(13) -.011(2) C19 .067(2) .076(2) .061(2) .013(2) .0286(14) -.0105(15) C20 .060(2) .061(2) .054(2) .0109(13) .0229(12) -.0033(13) C21 .0430(13) .0427(13) .0465(13) .0064(10) .0130(10) .0035(10) O22 .0925(13) .0385(9) .0819(12) -.0039(9) .0457(10) -.0068(8) O23 .0722(11) .0453(9) .0447(9) -.0040(8) .0261(8) .0028(7) C24 .082(2) .055(2) .060(2) -.005(2) .031(2) .0148(14) 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 . 1.350(2) no O1 C2 . 1.456(3) no C2 O12 . 1.383(3) no C2 C3 . 1.497(3) no C2 H2 . 1.03(2) no C3 C4 . 1.556(3) no C3 H3A . .99(2) no C3 H3B . .97(2) no C4 C4A . 1.516(3) no C4 C15 . 1.541(3) no C4 C21 . 1.542(3) no C4A C10B . 1.348(3) no C4A C5 . 1.445(3) no C5 O11 . 1.214(2) no C5 O6 . 1.377(2) no O6 C6A . 1.378(2) no C6A C7 . 1.379(3) no C6A C10A . 1.387(3) no C7 C8 . 1.372(4) no C7 H7 . 1.00(3) no C8 C9 . 1.384(4) no C8 H8 . .96(3) no C9 C10 . 1.381(4) no C9 H9 . .94(3) no C10 C10A . 1.404(3) no C10 H10 . .95(2) no C10A C10B . 1.448(3) no O12 C13 . 1.442(3) no C13 C14 . 1.460(5) no C13 H13A . .94(3) no C13 H13B . .99(4) no C14 H14A . .96 no C14 H14B . .96 no C14 H14C . .96 no C15 C16 . 1.382(3) no C15 C20 . 1.385(3) no C16 C17 . 1.383(3) no C16 H16 . .99(2) no C17 C18 . 1.371(4) no C17 H17 . .99(2) no C18 C19 . 1.375(4) no C18 H18 . .95(3) no C19 C20 . 1.391(3) no C19 H19 . .99(3) no C20 H20 . .94(2) no C21 O22 . 1.198(2) no C21 O23 . 1.342(2) no O23 C24 . 1.442(3) no C24 H24A . 1.05(3) no C24 H24B . .90(4) no C24 H24C . .92(4) no _cod_database_code 2007462