Crystallography Open Database

Information card for entry 4100802

Preview

Coordinates	4100802.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Formula	C20 H22 Br2 N4 O4
Calculated formula	C20 H22 Br2 N4 O4
SMILES	Brc1cc([nH]c1)C(=O)NC[C@H]1[C@@H]([C@H]([C@@H]1CNC(=O)c1[nH]cc(Br)c1)C(=O)C)C(=O)C.Brc1cc([nH]c1)C(=O)NC[C@@H]1[C@H]([C@@H]([C@H]1CNC(=O)c1[nH]cc(Br)c1)C(=O)C)C(=O)C
Title of publication	Short Total Synthesis of (\±)-Sceptrin
Authors of publication	Phil S. Baran; Alexandros L. Zografos; Daniel P. O'Malley
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	3726 - 3727
a	10.425 ± 0.002 Å
b	10.502 ± 0.002 Å
c	10.984 ± 0.002 Å
α	76.11 ± 0.03°
β	83.4 ± 0.03°
γ	66.3 ± 0.03°
Cell volume	1068.8 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
277856 (current)	2022-09-15	cif/ Added space group information derived from the space group operation list using the 'cif_filter' program.	4100802.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4100802.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4100802.cif
64765	2012-08-24	cif/4 Completing bibliography for some entries in JACS-2004	4100802.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4100802.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4100802.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.	4100802.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/'	4100802.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4100802.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.	4100802.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)	4100802.cif