#------------------------------------------------------------------------------ #$Date: 2009-11-14 15:09:05 +0200 (Sat, 14 Nov 2009) $ #$Revision: 846 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2005896.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_2005896 _journal_name_full 'Acta Crystallographica C' _journal_volume 53 _journal_year 1997 _journal_page_first 92 _journal_page_last 95 _publ_section_title ; Methyl 4-Hydroxy-3-[4-methoxy-2-(methoxymethyleneoxy)phenyl]- 2-{[4-methoxy-2-(methoxymethyleneoxy)phenyl]methyl}-5-oxo-2,5-dihydrofuran-2- carboxylate ; _chemical_formula_sum 'C25 H28 O11' _chemical_formula_weight 504.47 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _symmetry_space_group_name_H-M 'P 21/c ' _cell_length_a 14.6057(2) _cell_length_b 9.2370(1) _cell_length_c 18.6333(3) _cell_angle_alpha 90.00 _cell_angle_beta 91.790(1) _cell_angle_gamma 90.00 _cell_volume 2512.64(6) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.334 _cell_measurement_temperature 298(2) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O1 1 0.1981(2) 0.6965(3) 0.06868(12) 0.0615(7) O2 1 0.0916(2) 0.6013(3) -0.00656(14) 0.0780(8) O3 1 0.0198(2) 0.4621(3) 0.1215(2) 0.0777(9) H3 1 -0.0054(33) 0.4583(53) 0.0767(29) 0.104(16) O4 1 0.2809(2) 0.9251(3) 0.17939(15) 0.0734(8) O5 1 0.1289(2) 0.8928(3) 0.1673(2) 0.0788(9) O6 1 0.3880(2) 0.1315(3) -0.0131(2) 0.0923(10) O7 1 0.3062(2) 0.3545(3) 0.21339(13) 0.0700(8) O8 1 0.4390(2) 0.2702(4) 0.2721(2) 0.0933(10) O9 1 0.1447(3) 0.3961(4) 0.4663(2) 0.1260(15) O10 1 0.2184(2) 0.7532(3) 0.29535(13) 0.0741(8) O11 1 0.3245(2) 0.8063(4) 0.38881(15) 0.0888(9) C1 1 0.1237(2) 0.6137(4) 0.0542(2) 0.0640(10) C2 1 0.0940(2) 0.5494(4) 0.1208(2) 0.0610(9) C3 1 0.1482(2) 0.5910(4) 0.1772(2) 0.0549(9) C4 1 0.2213(2) 0.6887(4) 0.1459(2) 0.0557(9) C5 1 0.2151(3) 0.8491(4) 0.1679(2) 0.0613(9) C6 1 0.1136(3) 1.0452(5) 0.1831(4) 0.110(2) H6A 1 0.0491(3) 1.0650(5) 0.1811(4) 0.165 H6B 1 0.1435(3) 1.1038(5) 0.1483(4) 0.165 H6C 1 0.1382(3) 1.0671(5) 0.2302(4) 0.165 C7 1 0.3200(2) 0.6325(4) 0.1540(2) 0.0609(9) H7A 1 0.3613(2) 0.7075(4) 0.1384(2) 0.073 H7B 1 0.3337(2) 0.6142(4) 0.2045(2) 0.073 C8 1 0.3382(2) 0.4964(4) 0.1123(2) 0.0599(9) C9 1 0.3325(2) 0.3593(4) 0.1423(2) 0.0602(9) C10 1 0.3483(2) 0.2348(4) 0.1026(2) 0.0639(10) H10 1 0.3433(2) 0.1439(4) 0.1236(2) 0.077 C11 1 0.3715(3) 0.2478(4) 0.0318(2) 0.0716(11) C12 1 0.3796(3) 0.3832(5) -0.0001(2) 0.0782(12) H12 1 0.3962(3) 0.3917(5) -0.0477(2) 0.094 C13 1 0.3625(3) 0.5042(4) 0.0403(2) 0.0724(10) H13 1 0.3674(3) 0.5948(4) 0.0189(2) 0.087 C14 1 0.3744(4) -0.0099(5) 0.0142(3) 0.0955(14) H14A 1 0.3882(4) -0.0799(5) -0.0220(3) 0.143 H14B 1 0.3118(4) -0.0207(5) 0.0275(3) 0.143 H14C 1 0.4141(4) -0.0249(5) 0.0556(3) 0.143 C15 1 0.3458(3) 0.2493(4) 0.2598(2) 0.0785(12) H15A 1 0.3154(3) 0.2522(4) 0.3053(2) 0.094 H15B 1 0.3359(3) 0.1541(4) 0.2390(2) 0.094 C16 1 0.4606(4) 0.3997(7) 0.3088(3) 0.115(2) H16A 1 0.5258(4) 0.4075(7) 0.3155(3) 0.173 H16B 1 0.4325(4) 0.3993(7) 0.3547(3) 0.173 H16C 1 0.4381(4) 0.4806(7) 0.2811(3) 0.173 C17 1 0.1443(2) 0.5428(4) 0.2521(2) 0.0583(9) C18 1 0.1804(3) 0.6231(4) 0.3116(2) 0.0638(10) C19 1 0.1780(3) 0.5707(5) 0.3809(2) 0.0801(12) H19 1 0.2020(3) 0.6259(5) 0.4187(2) 0.096 C20 1 0.1402(3) 0.4373(5) 0.3942(2) 0.0853(13) C21 1 0.1026(3) 0.3562(5) 0.3382(2) 0.0812(12) H21 1 0.0757(3) 0.2670(5) 0.3471(2) 0.097 C22 1 0.1052(3) 0.4095(4) 0.2680(2) 0.0686(10) H22 1 0.0801(3) 0.3541(4) 0.2307(2) 0.082 C23 1 0.1178(7) 0.2533(9) 0.4817(4) 0.186(4) H23A 1 0.1236(7) 0.2368(9) 0.5325(4) 0.279 H23B 1 0.1563(7) 0.1865(9) 0.4572(4) 0.279 H23C 1 0.0552(7) 0.2392(9) 0.4660(4) 0.279 C24 1 0.2454(3) 0.8498(5) 0.3530(2) 0.0800(12) H24A 1 0.2545(3) 0.9460(5) 0.3335(2) 0.096 H24B 1 0.1964(3) 0.8555(5) 0.3868(2) 0.096 C25 1 0.4047(3) 0.8277(6) 0.3493(3) 0.101(2) H25A 1 0.4571(3) 0.7953(6) 0.3771(3) 0.152 H25B 1 0.4112(3) 0.9288(6) 0.3385(3) 0.152 H25C 1 0.4000(3) 0.7736(6) 0.3053(3) 0.152