Crystallography Open Database

Information card for entry 4031002

Preview

Coordinates	4031002.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H30 N2 O2
Calculated formula	C31 H30 N2 O2
SMILES	c1(c(cc2c(n(c3c2cccc3)C(=O)OC(C)(C)C)n1)Cc1ccccc1)CCc1ccccc1
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	24.847 ± 0.003 Å
b	8.6971 ± 0.001 Å
c	25.52 ± 0.003 Å
α	90°
β	111.133 ± 0.002°
γ	90°
Cell volume	5143.9 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0693
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.0981
Weighted residual factors for all reflections included in the refinement	0.1132
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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.	4031002.cif
140162	2015-07-05	cif/ Updating files of 4031002, 4031003 Original log message: Adding full bibliography for 4031002--4031003.cif.	4031002.cif
136922	2015-05-19	cif/ Adding structures of 4031002 via cif-deposit CGI script.	4031002.cif