#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/02/8100261.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_8100261
loop_
_publ_author_name
'Greatrex, B. W.'
'Kimber, M. C.'
'Taylor, D. K.'
'Tiekink, E. R. T.'
_publ_section_title
;
Crystal structure of (+-)-{[2S,3S,4S)-3-benzoyl-3-methyl-4-[(1S)-1-
methyl- 2-oxo-2-phenylethyl]tetrahydro-2-furanyl}methyl benzoate, 
C₂₉H₂₈O₅
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              65
_journal_page_last               66
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'C29 H28 O5'
_chemical_formula_sum            'C29 H28 O5'
_chemical_formula_weight         456.51
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.849(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8981(8)
_cell_length_b                   21.4305(18)
_cell_length_c                   11.5763(10)
_cell_measurement_temperature    183(2)
_cell_volume                     2350.2(3)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.290
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100261
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'
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 -0.01355(15) 0.39953(7) 0.06633(12) 0.0386(4) Uani 1 4 d . . .
O21 O 0.22187(14) 0.46749(6) 0.01356(11) 0.0304(3) Uani 1 4 d . . .
O22 O 0.33230(14) 0.55877(6) 0.06790(12) 0.0336(3) Uani 1 4 d . . .
O31 O 0.33237(15) 0.40278(7) 0.42987(13) 0.0433(4) Uani 1 4 d . . .
O51 O 0.10105(15) 0.30361(8) 0.48136(12) 0.0451(4) Uani 1 4 d . . .
C2 C 0.1295(2) 0.40461(9) 0.14152(16) 0.0283(4) Uani 1 4 d . . .
H2 H 0.1889 0.3725 0.1167 0.034 Uiso 1 4 calc R . .
C3 C 0.12046(19) 0.38919(8) 0.27078(16) 0.0256(4) Uani 1 4 d . . .
C4 C 0.00468(18) 0.33726(8) 0.24278(15) 0.0244(4) Uani 1 4 d . . .
H4 H 0.0530 0.2958 0.2519 0.029 Uiso 1 4 calc R . .
C5 C -0.0737(2) 0.34706(9) 0.10706(16) 0.0318(4) Uani 1 4 d . . .
H5a H -0.0635 0.3096 0.0603 0.038 Uiso 1 4 calc R . .
H5b H -0.1755 0.3542 0.0960 0.038 Uiso 1 4 calc R . .
C21 C 0.1831(2) 0.46849(9) 0.12486(16) 0.0295(4) Uani 1 4 d . . .
H21a H 0.1087 0.5001 0.1202 0.035 Uiso 1 4 calc R . .
H21b H 0.2660 0.4790 0.1936 0.035 Uiso 1 4 calc R . .
C22 C 0.29736(18) 0.51662(9) -0.00342(16) 0.0264(4) Uani 1 4 d . . .
C23 C 0.33286(18) 0.51354(9) -0.11934(16) 0.0276(4) Uani 1 4 d . . .
C24 C 0.2903(2) 0.46473(10) -0.20042(18) 0.0363(5) Uani 1 4 d . . .
H24 H 0.2366 0.4313 -0.1824 0.044 Uiso 1 4 calc R . .
C25 C 0.3257(3) 0.46458(11) -0.3075(2) 0.0468(6) Uani 1 4 d . . .
H25 H 0.2957 0.4313 -0.3631 0.056 Uiso 1 4 calc R . .
C26 C 0.4044(2) 0.51258(12) -0.3336(2) 0.0465(6) Uani 1 4 d . . .
H26 H 0.4294 0.5122 -0.4069 0.056 Uiso 1 4 calc R . .
C27 C 0.4469(2) 0.56114(11) -0.2533(2) 0.0432(6) Uani 1 4 d . . .
H27 H 0.5006 0.5944 -0.2719 0.052 Uiso 1 4 calc R . .
C28 C 0.4122(2) 0.56205(10) -0.14590(19) 0.0333(4) Uani 1 4 d . . .
H28 H 0.4423 0.5956 -0.0907 0.040 Uiso 1 4 calc R . .
C31 C 0.2653(2) 0.36767(9) 0.35137(16) 0.0290(4) Uani 1 4 d . . .
C32 C 0.33222(18) 0.30591(9) 0.33672(16) 0.0275(4) Uani 1 4 d . . .
C33 C 0.4408(2) 0.28554(11) 0.43589(19) 0.0396(5) Uani 1 4 d . . .
H33 H 0.4673 0.3103 0.5070 0.048 Uiso 1 4 calc R . .
C34 C 0.5100(2) 0.23027(12) 0.4324(2) 0.0509(6) Uani 1 4 d . . .
H34 H 0.5833 0.2173 0.5012 0.061 Uiso 1 4 calc R . .
C35 C 0.4746(2) 0.19332(11) 0.3303(2) 0.0453(6) Uani 1 4 d . . .
H35 H 0.5215 0.1548 0.3286 0.054 Uiso 1 4 calc R . .
C36 C 0.3699(2) 0.21356(10) 0.2314(2) 0.0366(5) Uani 1 4 d . . .
H36 H 0.3466 0.1894 0.1595 0.044 Uiso 1 4 calc R . .
C37 C 0.2976(2) 0.26858(9) 0.23443(17) 0.0302(4) Uani 1 4 d . . .
H37 H 0.2235 0.2809 0.1657 0.036 Uiso 1 4 calc R . .
C41 C 0.0739(2) 0.44769(9) 0.32547(18) 0.0325(4) Uani 1 4 d . . .
H41a H -0.0184 0.4614 0.2741 0.049 Uiso 1 4 calc R . .
H41b H 0.1433 0.4810 0.3309 0.049 Uiso 1 4 calc R . .
H41c H 0.0672 0.4380 0.4064 0.049 Uiso 1 4 calc R . .
C51 C -0.0141(2) 0.32860(9) 0.45453(16) 0.0286(4) Uani 1 4 d . . .
C52 C -0.09546(19) 0.33736(9) 0.32173(16) 0.0269(4) Uani 1 4 d . . .
H52 H -0.1466 0.3781 0.3117 0.032 Uiso 1 4 calc R . .
C53 C -0.2037(2) 0.28425(10) 0.28502(19) 0.0381(5) Uani 1 4 d . . .
H53a H -0.2574 0.2889 0.1999 0.057 Uiso 1 4 calc R . .
H53b H -0.2685 0.2859 0.3350 0.057 Uiso 1 4 calc R . .
H53c H -0.1544 0.2441 0.2968 0.057 Uiso 1 4 calc R . .
C54 C -0.0777(2) 0.34895(9) 0.55051(17) 0.0297(4) Uani 1 4 d . . .
C55 C 0.0078(2) 0.34813(10) 0.66997(18) 0.0368(5) Uani 1 4 d . . .
H55 H 0.1033 0.3349 0.6879 0.044 Uiso 1 4 calc R . .
C56 C -0.0461(3) 0.36659(11) 0.7624(2) 0.0455(6) Uani 1 4 d . . .
H56 H 0.0129 0.3666 0.8433 0.055 Uiso 1 4 calc R . .
C57 C -0.1839(3) 0.38474(10) 0.7376(2) 0.0459(6) Uani 1 4 d . . .
H57 H -0.2208 0.3963 0.8017 0.055 Uiso 1 4 calc R . .
C58 C -0.2696(3) 0.38633(10) 0.6205(2) 0.0449(6) Uani 1 4 d . . .
H58 H -0.3651 0.3993 0.6036 0.054 Uiso 1 4 calc R . .
C59 C -0.2157(2) 0.36884(10) 0.5271(2) 0.0387(5) Uani 1 4 d . . .
H59 H -0.2744 0.3706 0.4461 0.046 Uiso 1 4 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C5 1.415(2) . ?
O1 C2 1.435(2) . ?
O21 C22 1.338(2) . ?
O21 C21 1.447(2) . ?
O22 C22 1.205(2) . ?
O31 C31 1.218(2) . ?
O51 C51 1.215(2) . ?
C2 C21 1.500(3) . ?
C2 C3 1.560(2) . ?
C3 C41 1.534(3) . ?
C3 C31 1.537(3) . ?
C3 C4 1.562(2) . ?
C4 C52 1.531(2) . ?
C4 C5 1.552(2) . ?
C22 C23 1.484(3) . ?
C23 C24 1.387(3) . ?
C23 C28 1.390(3) . ?
C24 C25 1.382(3) . ?
C25 C26 1.376(3) . ?
C26 C27 1.378(3) . ?
C27 C28 1.382(3) . ?
C31 C32 1.511(3) . ?
C32 C37 1.387(3) . ?
C32 C33 1.396(3) . ?
C33 C34 1.375(3) . ?
C34 C35 1.380(3) . ?
C35 C36 1.374(3) . ?
C36 C37 1.385(3) . ?
C51 C54 1.492(3) . ?
C51 C52 1.526(3) . ?
C52 C53 1.537(3) . ?
C54 C59 1.380(3) . ?
C54 C55 1.397(3) . ?
C55 C56 1.385(3) . ?
C56 C57 1.366(3) . ?
C57 C58 1.376(3) . ?
C58 C59 1.389(3) . ?
