Crystallography Open Database

Information card for entry 1540623

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Structure parameters

Common name	t-butyl pyridine indenone
Chemical name	1-(t-butyl)-3-methyl-9H-indeno[2,1-c]pyridin-9-one
Formula	C17 H17 N O
Calculated formula	C17 H17 N O
SMILES	O=C1c2c(nc(cc2c2c1cccc2)C)C(C)(C)C
Title of publication	Auto-Tandem Palladium Catalysis: From Isoxazole to 2-Azafluorenone.
Authors of publication	Das, Sajal; Hong, Dongsub; Chen, Zhiwei; She, Zhigang; Hersh, William H.; Subramaniam, Gopal; Chen, Yu
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	22
Pages of publication	5578 - 5581
a	17.598 ± 0.006 Å
b	6.875 ± 0.002 Å
c	10.631 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1286.2 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0401
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.1077
Weighted residual factors for all reflections included in the refinement	0.1094
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1540623.cif
170771	2015-12-06	cif/ Adding structures of 1540623 via cif-deposit CGI script.	1540623.cif