Crystallography Open Database

Information card for entry 4028769

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Structure parameters

Formula	C16 H11 N O2
Calculated formula	C16 H11 N O2
SMILES	O=C(c1c2ccccc2[nH]c1)C(=O)c1ccccc1
Title of publication	Palladium-Catalyzed Synthesis of 3-Acylated Indoles Involving Oxidative Cross-Coupling of Indoles with α-Amino Carbonyl Compounds
Authors of publication	Ri-Yuan Tang; Xiao-Kang Guo; Jian-Nan Xiang; Jin-Heng Li
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	11163 - 11171
a	7.44 ± 0.003 Å
b	8.52 ± 0.003 Å
c	10.916 ± 0.004 Å
α	82.128 ± 0.007°
β	89.698 ± 0.008°
γ	64.857 ± 0.007°
Cell volume	619.4 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0873
Residual factor for significantly intense reflections	0.0652
Weighted residual factors for significantly intense reflections	0.1912
Weighted residual factors for all reflections included in the refinement	0.2021
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4028769.cif
178466	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/87.	4028769.cif
95109	2014-01-28	cif/ Adding structures of 4028769 via cif-deposit CGI script.	4028769.cif