Crystallography Open Database

Information card for entry 4021333

Preview

Coordinates	4021333.cif
Original paper (by DOI)	HTML
External links	ChemSpider; PubChem

Structure parameters

Common name	trans-(E)-6b
Formula	C17 H15 N3 O
Calculated formula	C17 H15 N3 O
SMILES	O1[C@H](/C=C/n2nnc3ccccc23)[C@@]1(C)c1ccccc1.O1[C@@H](/C=C/n2nnc3ccccc23)[C@]1(C)c1ccccc1
Title of publication	β-Acylvinyl Anion and Dianion Equivalents: Lithiation of 1-[(2EZ)-3-Chloroprop-2-enyl]-1H-1,2,3-benzotriazole: Preparation and Elaboration of 1-(2-Oxiranylvinyl)-1H-benzotriazoles
Authors of publication	Alan R. Katritzky; Kavita Manju; Anna V. Gromova; Peter J. Steel
Journal of publication	Journal of Organic Chemistry
Year of publication	2004
Journal volume	69
Pages of publication	6018 - 6023
a	10.4392 ± 0.0009 Å
b	11.2346 ± 0.0009 Å
c	12.0911 ± 0.001 Å
α	90°
β	97.172 ± 0.001°
γ	90°
Cell volume	1407 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4021333.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.	4021333.cif
178391	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/13.	4021333.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4021333.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4021333.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.	4021333.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.	4021333.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.	4021333.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/'	4021333.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4021333.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.	4021333.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)	4021333.cif