Crystallography Open Database

Information card for entry 1513943

Preview

Coordinates	1513943.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H17 N3
Calculated formula	C20 H17 N3
SMILES	n12nnc(c1cccc2c1ccc(cc1)C)c1ccc(cc1)C
Title of publication	Heterocyclization of Enediynes Promoted by Sodium Azide: A Case of Ambiguity of X-ray Data and Structure Revision.
Authors of publication	Gulevskaya, Anna V.; Tyaglivy, Alexander S.; Pozharskii, Alexander F.; Nelina-Nemtseva, Julia I; Steglenko, Dmitry V.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	6
Pages of publication	1582 - 1585
a	13.0279 ± 0.001 Å
b	11.261 ± 0.0009 Å
c	11.0155 ± 0.0009 Å
α	90°
β	108.566 ± 0.002°
γ	90°
Cell volume	1531.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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
Residual factor for all reflections	0.0604
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.0848
Weighted residual factors for all reflections included in the refinement	0.0952
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (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 1.	1513943.cif
107905	2014-03-23	cif/ Adding structures of 1513943 via cif-deposit CGI script.	1513943.cif