Crystallography Open Database

Information card for entry 4031003

Preview

Coordinates	4031003.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 N2 O3
Calculated formula	C21 H20 N2 O3
SMILES	c12ccccc1c(c(c1ccc(cc1)OC)n2C(=O)OC(C)(C)C)C#N
Title of publication	Selective Access to 3-Cyano-1H-indoles, 9H-Pyrimido[4,5-b]indoles, or 9H-Pyrido[2,3-b]indoles through Copper-Catalyzed One-Pot Multicomponent Cascade Reactions.
Authors of publication	Li, Bin; Guo, Shenghai; Zhang, Ju; Zhang, Xinying; Fan, Xuesen
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	11
Pages of publication	5444 - 5456
a	9.982 ± 0.002 Å
b	10.135 ± 0.002 Å
c	11.35 ± 0.002 Å
α	64.99 ± 0.03°
β	67.67 ± 0.03°
γ	88.86 ± 0.03°
Cell volume	948.9 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0828
Residual factor for significantly intense reflections	0.0667
Weighted residual factors for significantly intense reflections	0.2331
Weighted residual factors for all reflections included in the refinement	0.2777
Goodness-of-fit parameter for all reflections included in the refinement	1.144
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.	4031003.cif
140162	2015-07-05	cif/ Updating files of 4031002, 4031003 Original log message: Adding full bibliography for 4031002--4031003.cif.	4031003.cif
136923	2015-05-19	cif/ Adding structures of 4031003 via cif-deposit CGI script.	4031003.cif