Crystallography Open Database

Information card for entry 1552991

Preview

Coordinates	1552991.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H21 N O2
Calculated formula	C28 H21 N O2
SMILES	n1(c2c(cc(cc2c2c1cc(cc2)C)C(=O)c1ccccc1)C(=O)c1ccccc1)C
Title of publication	Palladium-catalyzed, copper-mediated construction of benzene rings from the reactions of indoles with in situ generated enones
Authors of publication	Guo, Tenglong; Jiang, Quanbin; Huang, Fei; Chen, Jiping; Yu, Zhengkun
Journal of publication	Org. Chem. Front.
Year of publication	2014
Journal volume	1
Journal issue	6
Pages of publication	707
a	13.6381 ± 0.0014 Å
b	10.0676 ± 0.0011 Å
c	15.0801 ± 0.0015 Å
α	90°
β	91.542 ± 0.002°
γ	90°
Cell volume	2069.8 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0652
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.1237
Weighted residual factors for all reflections included in the refinement	0.1343
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
232940 (current)	2019-11-23	cif/ Adding structures of 1552991, 1552992 via cif-deposit CGI script.	1552991.cif