Crystallography Open Database

Information card for entry 1517933

Preview

Coordinates	1517933.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 N4 O2 S
Calculated formula	C17 H16 N4 O2 S
SMILES	S(=O)(=O)(N=C1N(c2c(cccc2C)C1=N#N)C)c1ccc(cc1)C
Title of publication	Preparation of 3-Diazoindolin-2-imines via Cascade Reaction between Indoles and Sulfonylazides and Their Extensions to 2,3-Diaminoindoles and Imidazo[4,5-b]indoles.
Authors of publication	Sheng, Guorong; Huang, Kai; Chi, Zhihao; Ding, Hualong; Xing, Yanpeng; Lu, Ping; Wang, Yanguang
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	19
Pages of publication	5096 - 5099
a	24.442 ± 0.002 Å
b	18.0516 ± 0.0014 Å
c	14.9991 ± 0.0011 Å
α	90°
β	95.86 ± 0.008°
γ	90°
Cell volume	6583.3 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1034
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1251
Weighted residual factors for all reflections included in the refinement	0.1554
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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.	1517933.cif
124614	2014-10-06	cif/ Adding structures of 1517933 via cif-deposit CGI script.	1517933.cif