Crystallography Open Database

Information card for entry 1555309

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Structure parameters

Formula	C17 H12 N2 O
Calculated formula	C17 H12 N2 O
SMILES	O=C1N2[C@@](c3c1cccc3)([C@H](c1c2cccc1)C#N)C.O=C1N2[C@](c3c1cccc3)([C@@H](c1c2cccc1)C#N)C
Title of publication	Dearomative Indole Bisfunctionalization via a Diastereoselective Palladium-Catalyzed Arylcyanation.
Authors of publication	Petrone, David A.; Yen, Andy; Zeidan, Nicolas; Lautens, Mark
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	19
Pages of publication	4838 - 4841
a	6.9324 ± 0.0002 Å
b	8.0825 ± 0.0003 Å
c	12.0884 ± 0.0003 Å
α	92.847 ± 0.002°
β	95.144 ± 0.002°
γ	94.822 ± 0.002°
Cell volume	671.09 ± 0.04 Å³
Cell temperature	147 ± 2 K
Ambient diffraction temperature	147 ± 2 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	0.0441
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0843
Weighted residual factors for all reflections included in the refinement	0.0885
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1555309.cif
238458	2019-11-24	cif/ Adding structures of 1555309 via cif-deposit CGI script.	1555309.cif