Crystallography Open Database

Information card for entry 4517521

Preview

Coordinates	4517521.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H20 N2 O
Calculated formula	C25 H20 N2 O
SMILES	O=c1n2c(cc3c1cccc3)C(=C(c1ncccc1)C2(C)C)c1ccccc1
Title of publication	Domino C‒H Activation/Directing Group Migration/Alkyne Annulation: Unique Selectivity by d6-Cobalt(III) Catalysts
Authors of publication	Zhu, Cuiju; Kuniyil, Rositha; Jei, Becky B.; Ackermann, Lutz
Journal of publication	ACS Catalysis
Year of publication	2020
Journal volume	10
Journal issue	7
Pages of publication	4444 - 4450
a	8.7963 ± 0.0009 Å
b	10.354 ± 0.0012 Å
c	11.5419 ± 0.0014 Å
α	110.43 ± 0.003°
β	100.373 ± 0.003°
γ	101.27 ± 0.004°
Cell volume	930.16 ± 0.19 Å³
Cell temperature	100.01 K
Ambient diffraction temperature	100.01 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	0.0469
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.1026
Weighted residual factors for all reflections included in the refinement	0.1081
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
257006 (current)	2020-10-04	cif/ Updating files of 4517519, 4517520, 4517521 Original log message: Adding full bibliography for 4517519--4517521.cif.	4517521.cif
250043	2020-04-04	cif/ Updating files of 4517519, 4517520, 4517521 Original log message: Adding full bibliography for 4517519--4517521.cif.	4517521.cif
249737	2020-03-27	cif/ Adding structures of 4517521 via cif-deposit CGI script.	4517521.cif