#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/10/4101017.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_4101017
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0552895
_journal_year                    2006
_chemical_formula_moiety         'C29 H30 O5'
_chemical_formula_sum            'C29 H30 O5'
_chemical_formula_weight         458.55
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.42(1)
_cell_angle_beta                 109.67(1)
_cell_angle_gamma                107.105(6)
_cell_formula_units_Z            3
_cell_length_a                   8.928(2)
_cell_length_b                   11.884(3)
_cell_length_c                   12.955(3)
_cell_measurement_temperature    296.1
_cell_volume                     1208.1(5)
_exptl_crystal_density_diffrn    1.891
_cod_database_code               4101017
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.316(1) -0.0831(8) 0.1909(8) 0.077(3) Uani 1.00 1 d . . .
O2 O 1.046(1) 0.3103(9) 0.3282(7) 0.085(3) Uani 1.00 1 d . . .
O3 O 1.2471(9) 0.3048(8) 0.2667(7) 0.067(2) Uani 1.00 1 d . . .
O4 O 1.091(1) 0.1864(9) 0.0045(8) 0.078(3) Uani 1.00 1 d . . .
O5 O 0.996(1) 0.3378(9) 0.0330(9) 0.092(4) Uani 1.00 1 d . . .
C1 C 0.452(1) -0.076(1) 0.1841(9) 0.046(3) Uani 1.00 1 d . . .
C2 C 0.509(1) -0.1833(9) 0.1827(9) 0.050(3) Uani 1.00 1 d . . .
C3 C 0.602(1) -0.2007(9) 0.2988(8) 0.043(3) Uani 1.00 1 d . . .
C4 C 0.759(1) -0.0824(9) 0.3500(8) 0.042(3) Uani 1.00 1 d . . .
C5 C 0.871(1) -0.0522(9) 0.2826(9) 0.045(3) Uani 1.00 1 d . . .
C6 C 0.846(1) 0.0164(8) 0.2058(8) 0.039(2) Uani 1.00 1 d . . .
C7 C 0.712(1) 0.0702(9) 0.1716(8) 0.046(3) Uani 1.00 1 d . . .
C8 C 0.552(1) 0.0429(9) 0.1672(8) 0.045(3) Uani 1.00 1 d . . .
C9 C 0.968(1) 0.0645(9) 0.1489(9) 0.045(3) Uani 1.00 1 d . . .
C10 C 0.969(1) 0.1913(9) 0.1459(8) 0.042(3) Uani 1.00 1 d . . .
C11 C 0.786(1) 0.1807(9) 0.1261(9) 0.052(3) Uani 1.00 1 d . . .
C12 C 1.016(1) -0.100(1) 0.312(1) 0.062(4) Uani 1.00 1 d . . .
C13 C 0.455(1) 0.125(1) 0.138(1) 0.059(4) Uani 1.00 1 d . . .
C14 C 0.499(1) -0.2155(9) 0.3696(9) 0.046(3) Uani 1.00 1 d . . .
C15 C 0.343(1) -0.315(1) 0.333(1) 0.061(4) Uani 1.00 1 d . . .
C16 C 0.236(2) -0.336(1) 0.392(1) 0.073(5) Uani 1.00 1 d . . .
C17 C 0.283(2) -0.259(1) 0.493(1) 0.074(5) Uani 1.00 1 d . . .
C18 C 0.431(2) -0.162(1) 0.529(1) 0.068(4) Uani 1.00 1 d . . .
C19 C 0.538(1) -0.140(1) 0.469(1) 0.054(3) Uani 1.00 1 d . . .
C20 C 0.658(1) -0.3100(9) 0.2934(8) 0.043(3) Uani 1.00 1 d . . .
C21 C 0.762(1) -0.331(1) 0.3919(9) 0.050(3) Uani 1.00 1 d . . .
C22 C 0.809(1) -0.432(1) 0.392(1) 0.058(3) Uani 1.00 1 d . . .
C23 C 0.762(2) -0.510(1) 0.294(1) 0.070(4) Uani 1.00 1 d . . .
C24 C 0.663(2) -0.490(1) 0.193(1) 0.072(4) Uani 1.00 1 d . . .
C25 C 0.616(2) -0.391(1) 0.198(1) 0.059(3) Uani 1.00 1 d . . .
C26 C 1.089(1) 0.2745(9) 0.2573(9) 0.050(3) Uani 1.00 1 d . . .
C27 C 1.380(2) 0.381(1) 0.371(1) 0.075(4) Uani 1.00 1 d . . .
C28 C 1.031(2) 0.238(1) 0.056(1) 0.060(3) Uani 1.00 1 d . . .
C29 C 1.061(4) 0.376(2) -0.057(2) 0.20(1) Uani 1.00 1 d . . .
H1 H 1.375(2) 0.343(1) 0.432(1) 0.080(5) Uiso 1.00 1 c . . .
H2 H 1.489(2) 0.395(1) 0.368(1) 0.080(5) Uiso 1.00 1 c . . .
H3 H 1.363(2) 0.456(1) 0.383(1) 0.080(5) Uiso 1.00 1 c . . .
H4 H 1.179(4) 0.391(2) -0.028(2) 0.27(2) Uiso 1.00 1 c . . .
H5 H 1.007(4) 0.313(2) -0.122(2) 0.27(2) Uiso 1.00 1 c . . .
H6 H 1.041(4) 0.447(2) -0.076(2) 0.27(2) Uiso 1.00 1 c . . .
H7 H 1.012(1) -0.146(1) 0.368(1) 0.083(5) Uiso 1.00 1 c . . .
H8 H 1.006(1) -0.150(1) 0.247(1) 0.083(5) Uiso 1.00 1 c . . .
H9 H 1.120(1) -0.035(1) 0.339(1) 0.083(5) Uiso 1.00 1 c . . .
H10 H 0.513(1) 0.199(1) 0.192(1) 0.070(4) Uiso 1.00 1 c . . .
H11 H 0.444(1) 0.139(1) 0.066(1) 0.070(4) Uiso 1.00 1 c . . .
H12 H 0.345(1) 0.090(1) 0.139(1) 0.070(4) Uiso 1.00 1 c . . .
H13 H 0.720(1) -0.0176(9) 0.3588(8) 0.052(3) Uiso 1.00 1 c . . .
H14 H 0.827(1) -0.0896(9) 0.4216(8) 0.052(4) Uiso 1.00 1 c . . .
H15 H 0.412(1) -0.2541(9) 0.1447(9) 0.053(3) Uiso 1.00 1 c . . .
H16 H 0.583(1) -0.1727(9) 0.1430(9) 0.053(3) Uiso 1.00 1 c . . .
H17 H 1.077(1) 0.0637(9) 0.1905(9) 0.052(3) Uiso 1.00 1 c . . .
H18 H 0.927(1) 0.0182(9) 0.0749(9) 0.052(3) Uiso 1.00 1 c . . .
H19 H 0.721(1) 0.1690(9) 0.0483(9) 0.059(4) Uiso 1.00 1 c . . .
H20 H 0.784(1) 0.2516(9) 0.1655(9) 0.059(4) Uiso 1.00 1 c . . .
H21 H 0.638(1) -0.070(1) 0.495(1) 0.068(4) Uiso 1.00 1 c . . .
H22 H 0.465(2) -0.108(1) 0.598(1) 0.091(6) Uiso 1.00 1 c . . .
H23 H 0.216(2) -0.273(1) 0.536(1) 0.103(7) Uiso 1.00 1 c . . .
H24 H 0.132(2) -0.401(1) 0.363(1) 0.096(6) Uiso 1.00 1 c . . .
H25 H 0.310(1) -0.369(1) 0.264(1) 0.076(5) Uiso 1.00 1 c . . .
H26 H 0.801(1) -0.275(1) 0.4605(9) 0.057(4) Uiso 1.00 1 c . . .
H27 H 0.874(1) -0.447(1) 0.461(1) 0.071(4) Uiso 1.00 1 c . . .
H28 H 0.798(2) -0.578(1) 0.294(1) 0.093(6) Uiso 1.00 1 c . . .
H29 H 0.629(2) -0.545(1) 0.124(1) 0.084(5) Uiso 1.00 1 c . . .
H30 H 0.548(2) -0.378(1) 0.129(1) 0.067(4) Uiso 1.00 1 c . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 . C1 . 1.228(12) yes
O2 . C26 . 1.195(12) yes
O3 . C26 . 1.310(12) yes
O3 . C27 . 1.458(13) yes
O4 . C28 . 1.208(15) yes
O5 . C28 . 1.350(15) yes
O5 . C29 . 1.521(18) yes
C1 . C2 . 1.508(14) yes
C1 . C8 . 1.512(14) yes
C2 . C3 . 1.523(14) yes
C2 . H15 . 0.9500(2) no
C2 . H16 . 0.95003(16) no
C3 . C4 . 1.556(13) yes
C3 . C14 . 1.493(14) yes
C3 . C20 . 1.523(14) yes
C4 . C5 . 1.522(13) yes
C4 . H13 . 0.9500(2) no
C4 . H14 . 0.95003(18) no
C5 . C6 . 1.346(14) yes
C5 . C12 . 1.514(14) yes
C6 . C7 . 1.477(14) yes
C6 . C9 . 1.517(13) yes
C7 . C8 . 1.351(14) yes
C7 . C11 . 1.551(14) yes
C8 . C13 . 1.480(14) yes
C9 . C10 . 1.506(13) yes
C9 . H17 . 0.9500(2) no
C9 . H18 . 0.9500(2) no
C10 . C11 . 1.536(14) yes
C10 . C26 . 1.507(14) yes
C10 . C28 . 1.529(15) yes
C11 . H19 . 0.9500(2) no
C11 . H20 . 0.9500(2) no
C12 . H7 . 0.95004(17) no
C12 . H8 . 0.95006(19) no
C12 . H9 . 0.9501(2) no
C13 . H10 . 0.9500(2) no
C13 . H11 . 0.95001(19) no
C13 . H12 . 0.9500(2) no
C14 . C15 . 1.434(15) yes
C14 . C19 . 1.371(14) yes
C15 . C16 . 1.395(16) yes
C15 . H25 . 0.9499(2) no
C16 . C17 . 1.373(19) yes
C16 . H24 . 0.9500(2) no
C17 . C18 . 1.366(18) yes
C17 . H23 . 0.95002(16) no
C18 . C19 . 1.407(15) yes
C18 . H22 . 0.9500(2) no
C19 . H21 . 0.9500(2) no
C20 . C21 . 1.397(14) yes
C20 . C25 . 1.366(14) yes
C21 . C22 . 1.376(14) yes
C21 . H26 . 0.9501(2) no
C22 . C23 . 1.363(16) yes
C22 . H27 . 0.94998(17) no
C23 . C24 . 1.406(19) yes
C23 . H28 . 0.9500(2) no
C24 . C25 . 1.357(16) yes
C24 . H29 . 0.9500(2) no
C25 . H30 . 0.95004(17) no
C27 . H1 . 0.94996(17) no
C27 . H2 . 0.9500(2) no
C27 . H3 . 0.9500(2) no
C29 . H4 . 0.9499(2) no
C29 . H5 . 0.9500(2) no
C29 . H6 . 0.9501(2) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659962
