Crystallography Open Database

Information card for entry 8100261

Preview

Coordinates	8100261.cif

Structure parameters

Formula	C29 H28 O5
Calculated formula	C29 H28 O5
SMILES	O1[C@H]([C@@]([C@H](C1)[C@H](C(=O)c1ccccc1)C)(C(=O)c1ccccc1)C)COC(=O)c1ccccc1.O1[C@@H]([C@]([C@@H](C1)[C@@H](C(=O)c1ccccc1)C)(C(=O)c1ccccc1)C)COC(=O)c1ccccc1
Title of publication	Crystal structure of (±)-{[2S,3S,4S)-3-benzoyl-3-methyl-4-[(1S)-1- methyl- 2-oxo-2-phenylethyl]tetrahydro-2-furanyl}methyl benzoate, C~29~H~28~O~5~
Authors of publication	Greatrex, B. W.; Kimber, M. C.; Taylor, D. K.; Tiekink, E. R. T.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2003
Journal volume	218
Journal issue	1
Pages of publication	65 - 66
a	9.8981 ± 0.0008 Å
b	21.4305 ± 0.0018 Å
c	11.5763 ± 0.001 Å
α	90°
β	106.849 ± 0.002°
γ	90°
Cell volume	2350.2 ± 0.3 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176728 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8100261.cif
103383	2014-03-04	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8100261.cif
100883	2014-02-08	cif/8/10/ (antanas@lokys.ibt.lt) Adding volume numbers, changing journal name to a more informative one.	8100261.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8100261.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	8100261.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	8100261.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	8100261.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8100261.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	8100261.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	8100261.cif