#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/04/4020417.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_4020417
loop_
_publ_author_name
'Faiz Ahmed Khan'
'Jyotirmayee Dash'
'Ch. Sudheer'
'Nilam Sahu'
'Karuppasamy Parasuraman'
_publ_section_title
;
 Concise Synthesis of Novel Oxa-Bridged Compounds
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7565
_journal_page_last               7577
_journal_paper_doi               10.1021/jo0507385
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C22 H28 O15'
_chemical_formula_sum            'C22 H28 O15'
_chemical_formula_weight         532.44
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.894(5)
_cell_angle_beta                 99.268(5)
_cell_angle_gamma                102.143(5)
_cell_formula_units_Z            2
_cell_length_a                   8.142(5)
_cell_length_b                   10.888(5)
_cell_length_c                   14.672(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1242.3(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.423
_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               4020417
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 0.07039(17) 0.19538(13) 0.88096(10) 0.0362(4) Uani 1 1 d . . .
O2 O 0.43445(17) 0.40526(13) 0.68932(10) 0.0360(4) Uani 1 1 d . . .
O3 O 0.47401(18) 0.20898(15) 0.98407(10) 0.0416(4) Uani 1 1 d . . .
O4 O 0.2254(2) 0.12275(14) 1.03589(11) 0.0432(4) Uani 1 1 d . . .
O5 O 0.0103(2) -0.05456(15) 0.81688(12) 0.0541(5) Uani 1 1 d . . .
O6 O 0.3167(2) 0.36902(15) 0.50455(10) 0.0459(4) Uani 1 1 d . . .
O7 O 0.05423(19) 0.29283(15) 0.54662(10) 0.0450(4) Uani 1 1 d . . .
O8 O 0.2201(2) 0.43333(14) 0.82490(10) 0.0411(4) Uani 1 1 d . . .
O9 O 0.25551(19) 0.45048(16) 1.07185(11) 0.0512(5) Uani 1 1 d . . .
C10 C 0.3342(3) 0.2784(2) 0.64780(14) 0.0342(5) Uani 1 1 d . . .
O11 O 0.4434(2) 0.64613(15) 0.66545(14) 0.0569(5) Uani 1 1 d . . .
O12 O -0.0174(2) 0.34672(17) 1.02035(12) 0.0537(5) Uani 1 1 d . . .
O13 O 0.5944(2) 0.21673(16) 0.66323(14) 0.0625(5) Uani 1 1 d . . .
C14 C 0.1641(3) 0.3768(2) 0.73039(15) 0.0353(5) Uani 1 1 d . . .
H14 H 0.0413 0.3683 0.7089 0.042 Uiso 1 1 calc R . .
C15 C 0.2128(3) 0.1388(2) 0.86458(15) 0.0363(5) Uani 1 1 d . . .
C16 C 0.2728(3) 0.4441(2) 0.66571(15) 0.0348(5) Uani 1 1 d . . .
C17 C 0.2973(3) 0.1849(2) 0.96970(15) 0.0355(5) Uani 1 1 d . . .
C18 C 0.3090(3) 0.3582(2) 0.87878(15) 0.0349(5) Uani 1 1 d . . .
H18 H 0.4233 0.4053 0.9109 0.042 Uiso 1 1 calc R . .
C19 C 0.2166(3) 0.2475(2) 0.71855(14) 0.0346(5) Uani 1 1 d . . .
H19 H 0.1192 0.1754 0.6945 0.042 Uiso 1 1 calc R . .
C20 C 0.2023(3) 0.2926(2) 0.94528(14) 0.0338(5) Uani 1 1 d . . .
O21 O 0.1625(2) 0.62652(17) 0.65839(14) 0.0633(5) Uani 1 1 d . . .
C22 C 0.1712(3) 0.0027(2) 0.82119(16) 0.0423(6) Uani 1 1 d . . .
O23 O 0.3665(3) 0.08478(19) 0.57243(16) 0.0779(7) Uani 1 1 d . . .
C24 C 0.2286(3) 0.3419(2) 0.57604(15) 0.0377(5) Uani 1 1 d . . .
C25 C 0.4326(3) 0.1826(2) 0.62170(17) 0.0426(6) Uani 1 1 d . . .
C26 C 0.3134(3) 0.23684(19) 0.81435(14) 0.0331(5) Uani 1 1 d . . .
H26 H 0.4298 0.2266 0.8132 0.040 Uiso 1 1 calc R . .
C27 C 0.2854(3) 0.5827(2) 0.66332(15) 0.0401(5) Uani 1 1 d . . .
O28 O 0.2769(3) -0.04552(18) 0.79502(16) 0.0762(6) Uani 1 1 d . . .
C29 C 0.1309(3) 0.3654(2) 1.01566(15) 0.0364(5) Uani 1 1 d . . .
C30 C 0.2602(3) 0.4589(3) 0.44835(17) 0.0537(7) Uani 1 1 d . . .
H30A H 0.1376 0.4372 0.4320 0.080 Uiso 1 1 calc R . .
H30B H 0.3078 0.4566 0.3926 0.080 Uiso 1 1 calc R . .
H30C H 0.2977 0.5427 0.4831 0.080 Uiso 1 1 calc R . .
C31 C 0.2079(4) 0.5257(3) 1.14700(18) 0.0628(8) Uani 1 1 d . . .
H31A H 0.1998 0.6071 1.1294 0.094 Uiso 1 1 calc R . .
H31B H 0.2931 0.5371 1.2025 0.094 Uiso 1 1 calc R . .
H31C H 0.0993 0.4826 1.1586 0.094 Uiso 1 1 calc R . .
C32 C 0.2632(4) 0.0005(2) 1.04555(19) 0.0563(7) Uani 1 1 d . . .
H32A H 0.2091 -0.0579 0.9901 0.085 Uiso 1 1 calc R . .
H32B H 0.2210 -0.0307 1.0982 0.085 Uiso 1 1 calc R . .
H32C H 0.3847 0.0088 1.0548 0.085 Uiso 1 1 calc R . .
C33 C -0.0367(4) -0.1904(2) 0.7860(2) 0.0709(9) Uani 1 1 d . . .
H33A H -0.0024 -0.2080 0.7274 0.106 Uiso 1 1 calc R . .
H33B H -0.1584 -0.2203 0.7788 0.106 Uiso 1 1 calc R . .
H33C H 0.0195 -0.2328 0.8315 0.106 Uiso 1 1 calc R . .
C34 C 0.0115(4) 0.1788(3) 0.48022(19) 0.0621(7) Uani 1 1 d . . .
H34A H 0.0683 0.1935 0.4285 0.093 Uiso 1 1 calc R . .
H34B H -0.1100 0.1552 0.4582 0.093 Uiso 1 1 calc R . .
H34C H 0.0476 0.1117 0.5096 0.093 Uiso 1 1 calc R . .
C35 C 0.5624(3) 0.2771(3) 1.07377(18) 0.0552(7) Uani 1 1 d . . .
H35A H 0.5133 0.3476 1.0890 0.083 Uiso 1 1 calc R . .
H35B H 0.6812 0.3078 1.0719 0.083 Uiso 1 1 calc R . .
H35C H 0.5518 0.2215 1.1203 0.083 Uiso 1 1 calc R . .
C36 C 0.4654(4) 0.7797(2) 0.6548(3) 0.0823(10) Uani 1 1 d . . .
H36A H 0.4089 0.7873 0.5936 0.123 Uiso 1 1 calc R . .
H36B H 0.5851 0.8185 0.6627 0.123 Uiso 1 1 calc R . .
H36C H 0.4167 0.8215 0.7009 0.123 Uiso 1 1 calc R . .
C37 C 0.6966(4) 0.1239(3) 0.6514(3) 0.1009(14) Uani 1 1 d . . .
H37A H 0.6262 0.0400 0.6471 0.151 Uiso 1 1 calc R . .
H37B H 0.7888 0.1383 0.7039 0.151 Uiso 1 1 calc R . .
H37C H 0.7423 0.1319 0.5954 0.151 Uiso 1 1 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 C15 1.463(3) . ?
O1 C20 1.468(3) . ?
O2 C10 1.462(3) . ?
O2 C16 1.466(3) . ?
O3 C17 1.384(3) . ?
O3 C35 1.439(3) . ?
O4 C17 1.377(3) . ?
O4 C32 1.444(3) . ?
O5 C22 1.316(3) . ?
O5 C33 1.452(3) . ?
O6 C24 1.385(3) . ?
O6 C30 1.443(3) . ?
O7 C24 1.387(3) . ?
O7 C34 1.439(3) . ?
O8 C14 1.419(3) . ?
O8 C18 1.420(3) . ?
O9 C29 1.321(3) . ?
O9 C31 1.457(3) . ?
C10 C25 1.499(3) . ?
C10 C19 1.538(3) . ?
C10 C24 1.560(3) . ?
C10 C16 1.974(3) . ?
O11 C27 1.320(3) . ?
O11 C36 1.456(3) . ?
O12 C29 1.196(3) . ?
O13 C25 1.316(3) . ?
O13 C37 1.453(3) . ?
C14 C16 1.537(3) . ?
C14 C19 1.556(3) . ?
C15 C22 1.497(3) . ?
C15 C26 1.531(3) . ?
C15 C17 1.568(3) . ?
C15 C20 1.975(3) . ?
C16 C27 1.495(3) . ?
C16 C24 1.574(3) . ?
C17 C20 1.575(3) . ?
C18 C20 1.540(3) . ?
C18 C26 1.554(3) . ?
C19 C26 1.525(3) . ?
C20 C29 1.501(3) . ?
O21 C27 1.191(3) . ?
C22 O28 1.191(3) . ?
O23 C25 1.193(3) . ?
