Crystallography Open Database

Information card for entry 1552243

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Structure parameters

Formula	C16 H15 N O2
Calculated formula	C16 H15 N O2
SMILES	O1C(N(C)C)(c2c(C1=O)cccc2)c1ccccc1
Title of publication	Tertiary amine-directed and involved carbonylative cyclizations through Pd/Cu-cocatalyzed multiple C–X (X = H or N) bond cleavage
Authors of publication	Mu, Qiu-Chao; Nie, Yi-Xue; Bai, Xing-Feng; Chen, Jing; Yang, Lei; Xu, Zheng; Li, Li; Xia, Chungu; Xu, Li-Wen
Journal of publication	Chemical Science
Year of publication	2019
a	8.156 ± 0.003 Å
b	10.264 ± 0.004 Å
c	16.438 ± 0.006 Å
α	90°
β	96.319 ± 0.008°
γ	90°
Cell volume	1367.7 ± 0.9 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1011
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1246
Weighted residual factors for all reflections included in the refinement	0.1509
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation probe	x-ray
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1552243.cif
217595	2019-08-20	cif/ Adding structures of 1552243 via cif-deposit CGI script.	1552243.cif