#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/03/4020319.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_4020319
loop_
_publ_author_name
'Gisele A. Nishiguchi'
'Daniel Little'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5249
_journal_page_last               5256
_journal_paper_doi               10.1021/jo050465d
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C25 H39 Br O5'
_chemical_formula_weight         499.47
_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                100.1530(10)
_cell_angle_beta                 97.7520(10)
_cell_angle_gamma                106.1940(10)
_cell_formula_units_Z            1
_cell_length_a                   6.4851(6)
_cell_length_b                   9.8871(9)
_cell_length_c                   10.5663(10)
_cell_measurement_temperature    293(2)
_cell_volume                     628.17(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.320
_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               4020319
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
Br Br 0.51728(6) 1.57189(5) 1.31919(5) 0.0866(2) Uani 1 1 d . . .
C1 C 0.3471(8) 1.3650(5) 1.2564(5) 0.0529(10) Uani 1 1 d . . .
H1 H 0.451(9) 1.312(6) 1.239(5) 0.063 Uiso 1 1 calc . . .
C2 C 0.2342(7) 1.3078(5) 1.3617(4) 0.0493(10) Uani 1 1 d . . .
C3 C -0.0342(7) 1.1133(4) 1.1769(4) 0.0469(9) Uani 1 1 d . . .
C4 C 0.0837(8) 1.1809(5) 1.0780(5) 0.0581(11) Uani 1 1 d . . .
H4A H -0.0204 1.1637 0.9973 0.070 Uiso 1 1 calc R . .
H4B H 0.1934 1.1351 1.0583 0.070 Uiso 1 1 calc R . .
C5 C 0.1935(9) 1.3426(5) 1.1287(5) 0.0637(12) Uani 1 1 d . . .
H5A H 0.2741 1.3823 1.0657 0.076 Uiso 1 1 calc R . .
H5B H 0.0843 1.3909 1.1423 0.076 Uiso 1 1 calc R . .
C6 C -0.0874(7) 0.9482(4) 1.1489(4) 0.0447(9) Uani 1 1 d . . .
H6 H -0.161(8) 0.914(5) 1.218(5) 0.054 Uiso 1 1 calc . . .
C7 C -0.3332(6) 0.7378(4) 0.9993(4) 0.0465(9) Uani 1 1 d . . .
H7 H -0.408(8) 0.711(5) 1.070(5) 0.056 Uiso 1 1 calc . . .
C8 C -0.1538(7) 0.6645(5) 0.9921(4) 0.0467(9) Uani 1 1 d . . .
C9 C 0.0243(7) 0.7259(5) 1.1151(5) 0.0511(10) Uani 1 1 d . . .
H9A H -0.0333 0.6946 1.1888 0.061 Uiso 1 1 calc R . .
H9B H 0.1453 0.6884 1.1034 0.061 Uiso 1 1 calc R . .
C10 C 0.1068(7) 0.8896(5) 1.1448(4) 0.0489(9) Uani 1 1 d . . .
H10A H 0.1841 0.9216 1.0777 0.059 Uiso 1 1 calc R . .
H10B H 0.2077 0.9260 1.2286 0.059 Uiso 1 1 calc R . .
C11 C -0.5043(7) 0.6974(5) 0.8734(5) 0.0534(10) Uani 1 1 d . . .
H11 H -0.555(9) 0.781(6) 0.867(5) 0.064 Uiso 1 1 calc . . .
C12 C -0.4071(8) 0.6620(7) 0.7532(5) 0.0662(13) Uani 1 1 d . . .
H12A H -0.4775 0.6915 0.6806 0.079 Uiso 1 1 calc R . .
H12B H -0.4338 0.5585 0.7283 0.079 Uiso 1 1 calc R . .
C13 C -0.1604(8) 0.7399(7) 0.7818(5) 0.0618(12) Uani 1 1 d . . .
H13 H -0.134(10) 0.844(7) 0.810(6) 0.074 Uiso 1 1 calc . . .
C14 C -0.0656(10) 0.7098(9) 0.6608(6) 0.0871(19) Uani 1 1 d . . .
H14A H -0.0667 0.6099 0.6424 0.104 Uiso 1 1 calc R . .
H14B H -0.1554 0.7242 0.5863 0.104 Uiso 1 1 calc R . .
C15 C 0.2193(18) 0.8441(12) 0.5664(9) 0.126(3) Uani 1 1 d . . .
H15A H 0.1137 0.8824 0.5233 0.151 Uiso 1 1 calc R . .
H15B H 0.2269 0.7606 0.5055 0.151 Uiso 1 1 calc R . .
C16 C 0.4321(14) 0.9530(9) 0.6040(11) 0.112(3) Uani 1 1 d . . .
C17 C 0.585(2) 0.9564(9) 0.5114(8) 0.112(3) Uani 1 1 d . . .
H17 H 0.5457 0.8899 0.4314 0.135 Uiso 1 1 calc R . .
C18 C 0.7833(17) 1.0601(11) 0.5471(10) 0.106(2) Uani 1 1 d . . .
H18 H 0.8812 1.0642 0.4900 0.127 Uiso 1 1 calc R . .
C19 C 0.839(2) 1.1510(13) 0.6559(13) 0.130(3) Uani 1 1 d . . .
H19 H 0.9771 1.2191 0.6744 0.156 Uiso 1 1 calc R . .
C20 C 0.723(3) 1.1561(13) 0.7395(12) 0.148(5) Uani 1 1 d . . .
H20 H 0.7759 1.2265 0.8171 0.177 Uiso 1 1 calc R . .
C21 C 0.519(2) 1.0597(14) 0.7189(9) 0.121(3) Uani 1 1 d . . .
H21 H 0.4352 1.0653 0.7833 0.145 Uiso 1 1 calc R . .
C22 C 0.3994(10) 1.2965(6) 1.4724(5) 0.0677(13) Uani 1 1 d . . .
H22A H 0.3236 1.2492 1.5323 0.102 Uiso 1 1 calc R . .
H22B H 0.4914 1.3916 1.5179 0.102 Uiso 1 1 calc R . .
H22C H 0.4877 1.2416 1.4371 0.102 Uiso 1 1 calc R . .
C23 C 0.0931(10) 1.3958(6) 1.4146(6) 0.0724(14) Uani 1 1 d . . .
H23A H 0.0235 1.4275 1.3445 0.109 Uiso 1 1 calc R . .
H23B H 0.1834 1.4784 1.4809 0.109 Uiso 1 1 calc R . .
H23C H -0.0165 1.3371 1.4517 0.109 Uiso 1 1 calc R . .
C24 C -0.2487(8) 1.1504(6) 1.1805(6) 0.0689(14) Uani 1 1 d . . .
H24A H -0.3060 1.1246 1.2551 0.103 Uiso 1 1 calc R . .
H24B H -0.3534 1.0976 1.1018 0.103 Uiso 1 1 calc R . .
H24C H -0.2208 1.2522 1.1868 0.103 Uiso 1 1 calc R . .
C25 C -0.2492(9) 0.5021(5) 0.9769(6) 0.0672(13) Uani 1 1 d . . .
H25A H -0.3590 0.4624 0.8982 0.101 Uiso 1 1 calc R . .
H25B H -0.3141 0.4832 1.0511 0.101 Uiso 1 1 calc R . .
H25C H -0.1349 0.4583 0.9719 0.101 Uiso 1 1 calc R . .
H5 H -0.778(11) 0.599(7) 0.874(6) 0.063(18) Uiso 1 1 d . . .
O1 O 0.1067(5) 1.1581(3) 1.3046(3) 0.0479(6) Uani 1 1 d . . .
O2 O -0.2402(4) 0.8909(3) 1.0281(3) 0.0446(6) Uani 1 1 d . . .
O3 O -0.0498(5) 0.6917(4) 0.8829(3) 0.0544(7) Uani 1 1 d . . .
H3A H 0.0925 0.7635 0.9175 0.065 Uiso 1 1 calc R . .
H3B H -0.0243 0.6033 0.8427 0.065 Uiso 1 1 calc R . .
O4 O 0.1531(8) 0.8030(10) 0.6788(4) 0.148(3) Uani 1 1 d . . .
O5 O -0.6880(6) 0.5788(4) 0.8747(5) 0.0730(11) 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
Br C1 1.976(4) . ?
C1 C5 1.507(7) . ?
C1 C2 1.519(6) . ?
C2 O1 1.451(5) . ?
C2 C22 1.518(7) . ?
C2 C23 1.522(7) . ?
C3 O1 1.443(5) . ?
C3 C4 1.516(7) . ?
C3 C6 1.536(6) . ?
C3 C24 1.538(6) . ?
C4 C5 1.520(7) . ?
C6 O2 1.422(5) . ?
C6 C10 1.529(5) . ?
C7 O2 1.424(5) . ?
C7 C11 1.526(6) . ?
C7 C8 1.536(5) . ?
C8 O3 1.441(5) . ?
C8 C25 1.521(7) . ?
C8 C9 1.522(7) . ?
C9 C10 1.516(6) . ?
C11 O5 1.422(6) . ?
C11 C12 1.522(7) . ?
C12 C13 1.531(8) . ?
C13 O3 1.430(6) . ?
C13 C14 1.510(8) . ?
C14 O4 1.426(9) . ?
C15 O4 1.404(10) . ?
C15 C16 1.448(13) . ?
C16 C21 1.391(15) . ?
C16 C17 1.480(14) . ?
C17 C18 1.360(14) . ?
C18 C19 1.266(15) . ?
C19 C20 1.237(18) . ?
C20 C21 1.361(18) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9584261
