Crystallography Open Database

Information card for entry 4513955

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Structure parameters

Formula	C16 H15 N O
Calculated formula	C16 H15 N O
SMILES	O=C1N(Cc2ccccc2C1C)c1ccccc1
Title of publication	Palladium-Catalyzed Intramolecular Hydroaminocarbonylation to Lactams: Additive-Free Protocol Initiated by Palladium Hydride
Authors of publication	Hu, Yue; Shen, Zhiqiang; Huang, Hanmin
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	10
Pages of publication	6785
a	4.6759 ± 0.0016 Å
b	11.637 ± 0.004 Å
c	12.148 ± 0.004 Å
α	101.704 ± 0.006°
β	94.481 ± 0.006°
γ	97.981 ± 0.006°
Cell volume	637.1 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0825
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1317
Weighted residual factors for all reflections included in the refinement	0.152
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4513955.cif
187885	2016-11-06	cif/ Updating files of 4513953, 4513954, 4513955 Original log message: Adding full bibliography for 4513953--4513955.cif.	4513955.cif
186546	2016-09-14	cif/ Adding structures of 4513955 via cif-deposit CGI script.	4513955.cif