Crystallography Open Database

Information card for entry 1517932

Preview

Coordinates	1517932.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15 N3 O4 S
Calculated formula	C16 H15 N3 O4 S
SMILES	S(=O)(=O)(/N=C1/N(c2c(C1C)cccc2)C)c1ccc(N(=O)=O)cc1
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	10.501 ± 0.002 Å
b	10.7195 ± 0.0015 Å
c	15.234 ± 0.003 Å
α	90°
β	110.08 ± 0.02°
γ	90°
Cell volume	1610.6 ± 0.5 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	0.1734
Residual factor for significantly intense reflections	0.1435
Weighted residual factors for significantly intense reflections	0.3836
Weighted residual factors for all reflections included in the refinement	0.4056
Goodness-of-fit parameter for all reflections included in the refinement	1.491
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.	1517932.cif
124613	2014-10-06	cif/ Adding structures of 1517932 via cif-deposit CGI script.	1517932.cif