Crystallography Open Database

Information card for entry 8100353

Preview

Coordinates	8100353.cif
External links	ChemSpider

Structure parameters

Common name	butyloxycarbonyl-isoleucyl-dehydro-phenylalanyl-isoleucine methyl ester
Formula	C27 H43 N3 O7
Calculated formula	C27 H41 N3 O7
SMILES	CC(C)(C)OC(=O)N[C@@H]([C@H](CC)C)C(=O)NC(=Cc1ccccc1)C(=O)N[C@@H]([C@H](CC)C)C(=O)OC.O
Title of publication	Crystal structure of Boc-L-Ile-ΔPhe-Ile-OCH~3~, C~27~H~41~N~3~O~6~ · H~2~O
Authors of publication	Makker, J.; Dey, S.; Kumar, P.; Singh, T. P.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2003
Journal volume	218
Journal issue	2
Pages of publication	179 - 180
a	12.202 ± 0.001 Å
b	27.79 ± 0.001 Å
c	9.128 ± 0.001 Å
α	90 ± 0.01°
β	90 ± 0.01°
γ	90 ± 0.01°
Cell volume	3095.2 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202018 (current)	2017-10-14	cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	8100353.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	8100353.cif
105732	2014-03-12	cif/8/10/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8100353.cif
100883	2014-02-08	cif/8/10/ (antanas@lokys.ibt.lt) Adding volume numbers, changing journal name to a more informative one.	8100353.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8100353.cif
5310	2011-01-02	cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case.	8100353.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.	8100353.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/'	8100353.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8100353.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.	8100353.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)	8100353.cif