Crystallography Open Database

Information card for entry 4517519

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Structure parameters

Formula	C21 H18 N2 O
Calculated formula	C21 H18 N2 O
SMILES	O=c1n2c(ccc1)C(=C(C2(C)C)c1ncccc1)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	10.2077 ± 0.0004 Å
b	19.7705 ± 0.0007 Å
c	8.1575 ± 0.0003 Å
α	90°
β	97.395 ± 0.001°
γ	90°
Cell volume	1632.58 ± 0.11 Å³
Cell temperature	99.93 K
Ambient diffraction temperature	99.93 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	0.038
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0939
Weighted residual factors for all reflections included in the refinement	0.0953
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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.	4517519.cif
257006	2020-10-04	cif/ Updating files of 4517519, 4517520, 4517521 Original log message: Adding full bibliography for 4517519--4517521.cif.	4517519.cif
250043	2020-04-04	cif/ Updating files of 4517519, 4517520, 4517521 Original log message: Adding full bibliography for 4517519--4517521.cif.	4517519.cif
249735	2020-03-27	cif/ Adding structures of 4517519 via cif-deposit CGI script.	4517519.cif