#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/04/4020490.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_4020490
loop_
_publ_author_name
'Tony K. M. Shing'
'Gulice Y. C. Leung'
'To Luk'
_publ_section_title
;
 Arabinose-Derived Ketones as Catalysts for
 Asymmetric Epoxidation of Alkenes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7279
_journal_page_last               7289
_journal_paper_doi               10.1021/jo050928f
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C30 H46 O7'
_chemical_formula_weight         518.67
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                74.60(3)
_cell_angle_beta                 85.88(3)
_cell_angle_gamma                80.69(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6976(19)
_cell_length_b                   10.401(2)
_cell_length_c                   14.886(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1427.8(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.206
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4020490
loop_
_symmetry_equiv_pos_as_xyz
'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
C1 C 0.5101(3) 0.5805(3) 0.20990(17) 0.0616(11) Uani 1 1 d G . .
C2 C 0.4804(4) 0.4820(2) 0.2893(2) 0.0733(12) Uani 1 1 d G . .
H2A H 0.4836 0.3934 0.2862 0.088 Uiso 1 1 calc R . .
C3 C 0.4459(5) 0.5160(3) 0.37316(18) 0.0835(15) Uani 1 1 d G . .
H3A H 0.4260 0.4501 0.4263 0.100 Uiso 1 1 calc R . .
C4 C 0.4411(5) 0.6484(4) 0.37768(19) 0.0841(15) Uani 1 1 d G . .
H4A H 0.4180 0.6711 0.4338 0.101 Uiso 1 1 calc R . .
C5 C 0.4708(4) 0.7469(3) 0.2983(2) 0.0807(14) Uani 1 1 d G . .
H5A H 0.4676 0.8355 0.3013 0.097 Uiso 1 1 calc R . .
C6 C 0.5053(4) 0.7130(3) 0.21442(19) 0.0701(12) Uani 1 1 d G . .
H6A H 0.5252 0.7789 0.1613 0.084 Uiso 1 1 calc R . .
C7 C 0.5323(6) 0.5420(5) 0.1197(3) 0.0790(15) Uani 1 1 d . . .
H7A H 0.5680 0.4465 0.1315 0.095 Uiso 1 1 calc R . .
H7B H 0.4439 0.5584 0.0890 0.095 Uiso 1 1 calc R . .
C8 C 0.6466(5) 0.5850(4) -0.0254(3) 0.0605(10) Uani 1 1 d . . .
H8A H 0.6712 0.4869 -0.0137 0.073 Uiso 1 1 calc R . .
C9 C 0.7645(4) 0.6501(4) -0.0812(3) 0.0570(9) Uani 1 1 d . . .
H9A H 0.7779 0.6232 -0.1398 0.068 Uiso 1 1 calc R . .
C10 C 0.7273(4) 0.8008(4) -0.1031(3) 0.0556(9) Uani 1 1 d . . .
H10A H 0.7173 0.8302 -0.0453 0.067 Uiso 1 1 calc R . .
C11 C 0.5937(5) 0.8454(5) -0.1551(3) 0.0644(11) Uani 1 1 d . . .
H11A H 0.5641 0.9421 -0.1617 0.077 Uiso 1 1 calc R . .
C12 C 0.4826(5) 0.7686(5) -0.1019(4) 0.0736(13) Uani 1 1 d . . .
H12A H 0.4578 0.7974 -0.0452 0.088 Uiso 1 1 calc R . .
H12B H 0.3998 0.7903 -0.1391 0.088 Uiso 1 1 calc R . .
C13 C 1.0053(4) 0.6640(5) -0.0853(3) 0.0618(10) Uani 1 1 d . . .
C14 C 1.1293(5) 0.6167(6) -0.0228(4) 0.0772(13) Uani 1 1 d . . .
H14A H 1.1458 0.5199 -0.0046 0.116 Uiso 1 1 calc R . .
H14B H 1.1104 0.6502 0.0317 0.116 Uiso 1 1 calc R . .
H14C H 1.2104 0.6498 -0.0559 0.116 Uiso 1 1 calc R . .
C15 C 0.9694(5) 0.8200(4) -0.1186(3) 0.0602(10) Uani 1 1 d . . .
C16 C 1.0709(5) 0.8846(6) -0.1922(4) 0.0778(13) Uani 1 1 d . . .
H16A H 1.0433 0.9806 -0.2093 0.117 Uiso 1 1 calc R . .
H16B H 1.0706 0.8505 -0.2461 0.117 Uiso 1 1 calc R . .
H16C H 1.1632 0.8638 -0.1678 0.117 Uiso 1 1 calc R . .
C17 C 1.0610(7) 0.4816(5) -0.1603(4) 0.0895(17) Uani 1 1 d . . .
H17A H 0.9902 0.4337 -0.1227 0.134 Uiso 1 1 calc R . .
H17B H 1.1495 0.4488 -0.1297 0.134 Uiso 1 1 calc R . .
C18 C 1.0720(7) 0.4563(5) -0.2539(4) 0.0828(15) Uani 1 1 d . . .
H18A H 0.9773 0.4832 -0.2778 0.099 Uiso 1 1 calc R . .
C19 C 1.1066(10) 0.3072(6) -0.2480(5) 0.113(2) Uani 1 1 d . . .
H19A H 1.0347 0.2610 -0.2103 0.135 Uiso 1 1 calc R . .
H19B H 1.1945 0.2722 -0.2169 0.135 Uiso 1 1 calc R . .
C20 C 1.1179(10) 0.2760(8) -0.3439(6) 0.128(3) Uani 1 1 d . . .
H20A H 1.1560 0.1817 -0.3361 0.153 Uiso 1 1 calc R . .
H20B H 1.0249 0.2901 -0.3681 0.153 Uiso 1 1 calc R . .
C21 C 1.2045(9) 0.3575(8) -0.4111(6) 0.116(2) Uani 1 1 d . . .
H21A H 1.1941 0.3438 -0.4721 0.139 Uiso 1 1 calc R . .
H21B H 1.3016 0.3279 -0.3947 0.139 Uiso 1 1 calc R . .
C22 C 1.1685(11) 0.5045(8) -0.4162(5) 0.129(3) Uani 1 1 d . . .
H22A H 1.0794 0.5382 -0.4460 0.154 Uiso 1 1 calc R . .
H22B H 1.2386 0.5519 -0.4552 0.154 Uiso 1 1 calc R . .
C23 C 1.1595(9) 0.5365(7) -0.3232(5) 0.107(2) Uani 1 1 d . . .
H23A H 1.2530 0.5217 -0.2996 0.128 Uiso 1 1 calc R . .
H23B H 1.1227 0.6312 -0.3315 0.128 Uiso 1 1 calc R . .
C24 C 0.9427(6) 1.0064(5) -0.0465(3) 0.0727(12) Uani 1 1 d . . .
H24A H 0.8716 1.0488 -0.0922 0.087 Uiso 1 1 calc R . .
H24B H 1.0285 1.0426 -0.0692 0.087 Uiso 1 1 calc R . .
C25 C 0.8969(5) 1.0383(5) 0.0450(3) 0.0689(12) Uani 1 1 d . . .
H25A H 0.9666 0.9873 0.0908 0.083 Uiso 1 1 calc R . .
C26 C 0.7592(5) 0.9960(5) 0.0806(3) 0.0723(12) Uani 1 1 d . . .
H26A H 0.7669 0.8989 0.0921 0.087 Uiso 1 1 calc R . .
H26B H 0.6903 1.0369 0.0333 0.087 Uiso 1 1 calc R . .
C27 C 0.7094(7) 1.0362(5) 0.1700(4) 0.0828(14) Uani 1 1 d . . .
H27A H 0.6158 1.0147 0.1870 0.099 Uiso 1 1 calc R . .
H27B H 0.7705 0.9849 0.2201 0.099 Uiso 1 1 calc R . .
C28 C 0.7088(7) 1.1845(6) 0.1586(4) 0.0930(17) Uani 1 1 d . . .
H28A H 0.6824 1.2057 0.2177 0.112 Uiso 1 1 calc R . .
H28B H 0.6395 1.2356 0.1137 0.112 Uiso 1 1 calc R . .
C29 C 0.8501(7) 1.2259(5) 0.1259(4) 0.0860(15) Uani 1 1 d . . .
H29A H 0.8444 1.3227 0.1156 0.103 Uiso 1 1 calc R . .
H29B H 0.9178 1.1823 0.1736 0.103 Uiso 1 1 calc R . .
C30 C 0.8967(6) 1.1867(5) 0.0369(4) 0.0762(13) Uani 1 1 d . . .
H30A H 0.9903 1.2081 0.0195 0.091 Uiso 1 1 calc R . .
H30B H 0.8352 1.2398 -0.0124 0.091 Uiso 1 1 calc R . .
O1 O 0.6287(3) 0.6178(3) 0.06080(19) 0.0609(7) Uani 1 1 d . . .
O2 O 0.5246(3) 0.6259(4) -0.0779(2) 0.0718(9) Uani 1 1 d . . .
O3 O 0.6071(4) 0.8198(4) -0.2452(2) 0.0810(9) Uani 1 1 d . . .
H3B H 0.6666 0.8614 -0.2766 0.121 Uiso 1 1 calc R . .
O4 O 0.8915(3) 0.6088(3) -0.0322(2) 0.0607(7) Uani 1 1 d . . .
O5 O 1.0248(3) 0.6225(3) -0.1688(2) 0.0655(8) Uani 1 1 d . . .
O6 O 0.9650(3) 0.8646(3) -0.0358(2) 0.0648(7) Uani 1 1 d . . .
O7 O 0.8362(3) 0.8605(3) -0.16166(19) 0.0589(7) Uani 1 1 d . . .
C41 C 0.2754(4) 1.1400(4) -0.8204(2) 0.0701(12) Uani 1 1 d G . .
C42 C 0.2532(4) 1.0222(3) -0.8408(3) 0.0833(14) Uani 1 1 d G . .
H42A H 0.2200 0.9540 -0.7945 0.100 Uiso 1 1 calc R . .
C43 C 0.2806(5) 1.0064(5) -0.9305(3) 0.109(2) Uani 1 1 d G . .
H43A H 0.2658 0.9276 -0.9442 0.130 Uiso 1 1 calc R . .
C44 C 0.3302(5) 1.1084(7) -0.9998(2) 0.117(2) Uani 1 1 d G . .
H44A H 0.3485 1.0978 -1.0598 0.140 Uiso 1 1 calc R . .
C45 C 0.3524(5) 1.2262(5) -0.9794(3) 0.123(3) Uani 1 1 d G . .
H45A H 0.3855 1.2944 -1.0257 0.148 Uiso 1 1 calc R . .
C46 C 0.3250(5) 1.2420(4) -0.8897(3) 0.0958(17) Uani 1 1 d G . .
H46A H 0.3398 1.3208 -0.8760 0.115 Uiso 1 1 calc R . .
C47 C 0.2465(5) 1.1552(7) -0.7235(4) 0.0861(16) Uani 1 1 d . . .
H47A H 0.2238 1.2501 -0.7250 0.103 Uiso 1 1 calc R . .
H47B H 0.1671 1.1111 -0.6959 0.103 Uiso 1 1 calc R . .
C48 C 0.3583(5) 1.1324(5) -0.5836(3) 0.0647(11) Uani 1 1 d . . .
H48A H 0.3465 1.2310 -0.5974 0.078 Uiso 1 1 calc R . .
C49 C 0.4915(4) 1.0753(4) -0.5297(3) 0.0573(9) Uani 1 1 d . . .
H49A H 0.4836 1.1070 -0.4728 0.069 Uiso 1 1 calc R . .
C50 C 0.5095(4) 0.9245(4) -0.5022(3) 0.0563(9) Uani 1 1 d . . .
H50A H 0.5168 0.8914 -0.5584 0.068 Uiso 1 1 calc R . .
C51 C 0.3858(5) 0.8776(5) -0.4430(3) 0.0676(11) Uani 1 1 d . . .
H51A H 0.3927 0.7795 -0.4313 0.081 Uiso 1 1 calc R . .
C52 C 0.2553(5) 0.9451(6) -0.4962(4) 0.0793(14) Uani 1 1 d . . .
H52A H 0.2535 0.9094 -0.5500 0.095 Uiso 1 1 calc R . .
H52B H 0.1742 0.9221 -0.4566 0.095 Uiso 1 1 calc R . .
C53 C 0.7351(5) 1.0705(5) -0.5316(3) 0.0630(11) Uani 1 1 d . . .
C54 C 0.8518(5) 1.1223(6) -0.5971(4) 0.0758(13) Uani 1 1 d . . .
H54A H 0.8337 1.2190 -0.6167 0.114 Uiso 1 1 calc R . .
H54B H 0.8570 1.0865 -0.6506 0.114 Uiso 1 1 calc R . .
H54C H 0.9388 1.0944 -0.5656 0.114 Uiso 1 1 calc R . .
C55 C 0.7565(4) 0.9145(5) -0.4974(3) 0.0581(10) Uani 1 1 d . . .
C56 C 0.8715(5) 0.8591(6) -0.4287(4) 0.0793(14) Uani 1 1 d . . .
H56A H 0.8791 0.7626 -0.4091 0.119 Uiso 1 1 calc R . .
H56B H 0.8503 0.8954 -0.3755 0.119 Uiso 1 1 calc R . .
H56C H 0.9583 0.8841 -0.4576 0.119 Uiso 1 1 calc R . .
C57 C 0.7225(7) 1.2540(5) -0.4587(4) 0.0836(15) Uani 1 1 d . . .
H57A H 0.6691 1.3052 -0.5127 0.100 Uiso 1 1 calc R . .
H57B H 0.8173 1.2746 -0.4692 0.100 Uiso 1 1 calc R . .
C58 C 0.6606(7) 1.2948(6) -0.3757(4) 0.0833(15) Uani 1 1 d . . .
H58A H 0.5607 1.2957 -0.3826 0.100 Uiso 1 1 calc R . .
C59 C 0.6852(10) 1.2045(6) -0.2863(4) 0.116(3) Uani 1 1 d . . .
H59A H 0.7850 1.1882 -0.2763 0.139 Uiso 1 1 calc R . .
H59B H 0.6573 1.1192 -0.2865 0.139 Uiso 1 1 calc R . .
C60 C 0.6108(9) 1.2505(7) -0.2043(5) 0.110(2) Uani 1 1 d . . .
H60A H 0.5128 1.2410 -0.2031 0.132 Uiso 1 1 calc R . .
H60B H 0.6505 1.1930 -0.1468 0.132 Uiso 1 1 calc R . .
C61 C 0.6229(12) 1.3951(8) -0.2098(6) 0.141(3) Uani 1 1 d . . .
H61A H 0.5568 1.4252 -0.1648 0.169 Uiso 1 1 calc R . .
H61B H 0.7159 1.3984 -0.1913 0.169 Uiso 1 1 calc R . .
C62 C 0.5988(12) 1.4879(8) -0.2989(6) 0.136(3) Uani 1 1 d . . .
H62A H 0.6325 1.5708 -0.2990 0.164 Uiso 1 1 calc R . .
H62B H 0.4988 1.5092 -0.3079 0.164 Uiso 1 1 calc R . .
C63 C 0.6666(8) 1.4387(6) -0.3795(5) 0.0969(18) Uani 1 1 d . . .
H63A H 0.6228 1.4949 -0.4361 0.116 Uiso 1 1 calc R . .
H63B H 0.7640 1.4515 -0.3841 0.116 Uiso 1 1 calc R . .
C64 C 0.7975(5) 0.7285(5) -0.5688(4) 0.0708(12) Uani 1 1 d . . .
H64A H 0.7070 0.6981 -0.5553 0.085 Uiso 1 1 calc R . .
H64B H 0.8572 0.6823 -0.5168 0.085 Uiso 1 1 calc R . .
C65 C 0.8608(5) 0.6946(5) -0.6562(3) 0.0639(11) Uani 1 1 d . . .
H65A H 0.8017 0.7469 -0.7082 0.077 Uiso 1 1 calc R . .
C66 C 0.8632(6) 0.5466(5) -0.6496(4) 0.0807(14) Uani 1 1 d . . .
H66A H 0.7681 0.5267 -0.6419 0.097 Uiso 1 1 calc R . .
H66B H 0.9135 0.4933 -0.5948 0.097 Uiso 1 1 calc R . .
C67 C 0.9316(7) 0.5059(5) -0.7348(4) 0.0907(17) Uani 1 1 d . . .
H67A H 0.9348 0.4096 -0.7259 0.109 Uiso 1 1 calc R . .
H67B H 0.8764 0.5521 -0.7890 0.109 Uiso 1 1 calc R . .
C68 C 1.0764(7) 0.5402(5) -0.7514(4) 0.0882(16) Uani 1 1 d . . .
H68A H 1.1167 0.5170 -0.8076 0.106 Uiso 1 1 calc R . .
H68B H 1.1337 0.4878 -0.6996 0.106 Uiso 1 1 calc R . .
C69 C 1.0764(6) 0.6894(5) -0.7616(4) 0.0840(15) Uani 1 1 d . . .
H69A H 1.1719 0.7082 -0.7690 0.101 Uiso 1 1 calc R . .
H69B H 1.0269 0.7415 -0.8170 0.101 Uiso 1 1 calc R . .
C70 C 1.0075(5) 0.7319(5) -0.6776(4) 0.0739(13) Uani 1 1 d . . .
H70A H 1.0024 0.8287 -0.6886 0.089 Uiso 1 1 calc R . .
H70B H 1.0647 0.6891 -0.6238 0.089 Uiso 1 1 calc R . .
O11 O 0.3681(3) 1.0957(3) -0.6678(2) 0.0636(7) Uani 1 1 d . . .
O12 O 0.2444(3) 1.0875(4) -0.5269(2) 0.0744(9) Uani 1 1 d . . .
O13 O 0.3745(3) 0.9129(4) -0.3576(2) 0.0833(10) Uani 1 1 d . . .
H13A H 0.4450 0.8783 -0.3278 0.125 Uiso 1 1 calc R . .
O14 O 0.6099(3) 1.1202(3) -0.58286(19) 0.0607(7) Uani 1 1 d . . .
O15 O 0.7244(3) 1.1140(3) -0.4487(2) 0.0666(8) Uani 1 1 d . . .
O16 O 0.7818(3) 0.8695(3) -0.5798(2) 0.0647(8) Uani 1 1 d . . .
O17 O 0.6334(3) 0.8709(3) -0.44986(18) 0.0577(7) Uani 1 1 d . . .
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
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 C7 1.492(5) . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C7 O1 1.420(5) . ?
C8 O1 1.405(5) . ?
C8 O2 1.408(6) . ?
C8 C9 1.507(6) . ?
C9 O4 1.422(5) . ?
C9 C10 1.502(6) . ?
C10 O7 1.432(5) . ?
C10 C11 1.501(6) . ?
C11 O3 1.428(5) . ?
C11 C12 1.499(7) . ?
C12 O2 1.429(6) . ?
C13 O5 1.413(5) . ?
C13 O4 1.418(5) . ?
C13 C14 1.509(7) . ?
C13 C15 1.553(6) . ?
C15 O6 1.423(5) . ?
C15 O7 1.434(6) . ?
C15 C16 1.513(6) . ?
C17 O5 1.424(6) . ?
C17 C18 1.478(7) . ?
C18 C23 1.458(8) . ?
C18 C19 1.512(8) . ?
C19 C20 1.539(9) . ?
C20 C21 1.443(10) . ?
C21 C22 1.495(10) . ?
C22 C23 1.502(9) . ?
C24 O6 1.423(6) . ?
C24 C25 1.506(6) . ?
C25 C26 1.490(7) . ?
C25 C30 1.516(6) . ?
C26 C27 1.522(7) . ?
C27 C28 1.505(7) . ?
C28 C29 1.511(9) . ?
C29 C30 1.506(7) . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C41 C47 1.495(6) . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C47 O11 1.446(5) . ?
C48 O11 1.398(5) . ?
C48 O12 1.404(6) . ?
C48 C49 1.521(6) . ?
C49 O14 1.418(5) . ?
C49 C50 1.497(6) . ?
C50 O17 1.431(5) . ?
C50 C51 1.504(6) . ?
C51 O13 1.408(6) . ?
C51 C52 1.511(7) . ?
C52 O12 1.419(7) . ?
C53 O15 1.415(5) . ?
C53 O14 1.430(6) . ?
C53 C54 1.510(6) . ?
C53 C55 1.551(6) . ?
C55 O16 1.417(5) . ?
C55 O17 1.419(5) . ?
C55 C56 1.505(6) . ?
C57 O15 1.421(6) . ?
C57 C58 1.467(7) . ?
C58 C59 1.421(9) . ?
C58 C63 1.494(8) . ?
C59 C60 1.520(9) . ?
C60 C61 1.508(10) . ?
C61 C62 1.428(12) . ?
C62 C63 1.496(10) . ?
C64 O16 1.416(6) . ?
C64 C65 1.501(6) . ?
C65 C66 1.513(7) . ?
C65 C70 1.524(7) . ?
C66 C67 1.518(7) . ?
C67 C68 1.492(9) . ?
C68 C69 1.518(7) . ?
C69 C70 1.510(7) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9788037
