Crystallography Open Database

Information card for entry 4031001

Preview

Coordinates	4031001.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H23 N3
Calculated formula	C16 H23 N3
SMILES	n1c(NC(C)(C)C)c(=NC(C)(C)C)c2c1cccc2
Title of publication	Synthesis of 3-Iminoindol-2-amines and Cyclic Enaminones via Palladium-Catalyzed Isocyanide Insertion-Cyclization.
Authors of publication	Pan, Yuan-Yuan; Wu, Ya-Nan; Chen, Zhen-Zhen; Hao, Wen-Juan; Li, Guigen; Tu, Shu-Jiang; Jiang, Bo
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	11
Pages of publication	5764 - 5770
a	9.3949 ± 0.0007 Å
b	10.2467 ± 0.0009 Å
c	16.5514 ± 0.0016 Å
α	90°
β	103.123 ± 0.002°
γ	90°
Cell volume	1551.7 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1363
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for significantly intense reflections	0.1328
Weighted residual factors for all reflections included in the refinement	0.1912
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4031001.cif
154710	2015-09-06	cif/ Updating files of 4031001 Original log message: Adding full bibliography for 4031001.cif.	4031001.cif
136820	2015-05-18	cif/ Adding structures of 4031001 via cif-deposit CGI script.	4031001.cif