#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005323.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_2005323 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1996 _journal_volume 52 _journal_page_first 2283 _journal_page_last 2285 _publ_section_title ; 2,4,6-Tri-O-benzyl-myo-inositol ; _chemical_formula_sum 'C27 H30 O6' _chemical_formula_structural 'C27 H30 O6' _chemical_formula_analytical 'C27 H30 O6' _chemical_formula_weight 450.5 _symmetry_cell_setting monoclinic _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_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' '1/2-x, 1/2+y, 1/2-z' '1/2+x, 1/2-y, 1/2+z' _cell_length_a 18.244(6) _cell_length_b 5.403(2) _cell_length_c 24.480(8) _cell_angle_alpha 90. _cell_angle_beta 106.94(5) _cell_angle_gamma 90. _cell_volume 2308(1) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.296 _cell_measurement_temperature 293 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O1 0.27268(8) 0.0797(3) 0.54631(6) 0.0449 O2 0.27213(8) -0.2564(3) 0.63862(6) 0.0358 O3 0.21960(9) -0.0506(4) 0.72754(6) 0.0582 O4 0.05973(8) -0.1057(3) 0.66601(6) 0.0522 O5 0.02867(9) -0.2602(4) 0.55001(7) 0.0436 O6 0.11353(9) 0.0008(3) 0.48747(6) 0.0501 C1 0.2149(1) 0.0767(5) 0.57472(9) 0.0416 C2 0.2477(1) -0.0033(4) 0.63690(9) 0.0400 C3 0.1875(1) 0.0144(5) 0.66829(9) 0.0450 C4 0.1183(1) -0.1452(4) 0.63938(9) 0.0403 C5 0.0860(1) -0.0841(5) 0.57561(9) 0.0353 C6 0.1471(1) -0.0869(4) 0.54469(9) 0.0381 C7 0.3509(1) -0.3022(5) 0.6699(1) 0.0358 C8 0.4050(1) -0.2484(5) 0.63597(9) 0.0342 C9 0.4063(1) -0.3998(6) 0.5908(1) 0.0521 C10 0.4565(2) -0.3517(7) 0.5591(1) 0.0653 C11 0.5063(2) -0.1549(7) 0.5727(1) 0.0565 C12 0.5055(2) -0.0039(6) 0.6176(1) 0.0566 C13 0.4548(2) -0.0509(6) 0.6490(1) 0.0546 C14 0.0317(2) -0.3220(6) 0.6838(1) 0.0883 C15 -0.0334(1) -0.2651(5) 0.70793(9) 0.0489 C16 -0.0925(2) -0.4306(6) 0.6988(1) 0.0701 C17 -0.1519(2) -0.3893(7) 0.7222(1) 0.0572 C18 -0.1521(2) -0.1856(7) 0.7549(1) 0.0671 C19 -0.0932(2) -0.0185(6) 0.7642(1) 0.0828 C20 -0.0340(1) -0.0574(5) 0.7407(1) 0.0513 C21 0.1053(1) -0.1848(5) 0.4433(1) 0.0490 C22 0.1802(1) -0.2438(5) 0.43191(9) 0.0475 C23 0.2092(1) -0.0852(5) 0.3987(1) 0.0609 C24 0.2781(2) -0.1387(6) 0.3882(1) 0.0775 C25 0.3181(2) -0.3510(6) 0.4101(1) 0.0621 C26 0.2891(2) -0.5097(5) 0.4426(1) 0.0629 C27 0.2203(1) -0.4565(5) 0.4530(1) 0.0625 H1 0.0676 -0.1213 0.4066 0.0664 H2 0.0843 -0.3431 0.4560 0.0664 H3 0.0746 -0.4064 0.7144 0.0929 H4 0.0126 -0.4384 0.6497 0.0929 HO5 -0.0195 -0.1660 0.5273 0.0507 H5 0.3563 -0.4837 0.6818 0.0654 H6 0.3648 -0.1929 0.7054 0.0654 H7 0.1798 0.0716 0.3820 0.0678 H8 0.2992 -0.0216 0.3637 0.0849 H9 0.3690 -0.3886 0.4023 0.0867 H10 0.3184 -0.6663 0.4590 0.0814 H11 0.1986 -0.5775 0.4763 0.0673 H12 -0.0929 -0.5843 0.6743 0.0833 H13 -0.1957 -0.5143 0.7149 0.1126 H14 -0.1958 -0.1568 0.7721 0.1119 H15 -0.0929 0.1354 0.7886 0.0971 H16 0.0095 0.0674 0.7474 0.0720 H17 0.3703 -0.5486 0.5807 0.0817 H18 0.4565 -0.4633 0.5254 0.1092 H19 0.5435 -0.1213 0.5495 0.1044 H20 0.5422 0.1425 0.6277 0.1003 H21 0.4545 0.0627 0.6822 0.0781 H22 0.1953 0.2540 0.5736 0.0535 H23 0.1668 -0.2640 0.5444 0.0496 H24 0.0640 0.0910 0.5724 0.0533 H25 0.1359 -0.3254 0.6434 0.0521 H26 0.1692 0.1931 0.6668 0.0545 H27 0.2926 0.1101 0.6558 0.0516 _cod_database_code 2005323