Crystallography Open Database

Information card for entry 1555312

Preview

Coordinates	1555312.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H22 N2 O3
Calculated formula	C23 H22 N2 O3
SMILES	O=C1N2[C@@](c3ccccc13)([C@@](c1c2cccc1)(C#N)CC(=O)OC(C)(C)C)C.O=C1N2[C@](c3ccccc13)([C@](c1c2cccc1)(C#N)CC(=O)OC(C)(C)C)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	12.4989 ± 0.0005 Å
b	10.3089 ± 0.0004 Å
c	15.2366 ± 0.0005 Å
α	90°
β	91.7 ± 0.002°
γ	90°
Cell volume	1962.37 ± 0.13 Å³
Cell temperature	147 ± 2 K
Ambient diffraction temperature	147 ± 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	0.0343
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0825
Weighted residual factors for all reflections included in the refinement	0.0844
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
238461 (current)	2019-11-24	cif/ Adding structures of 1555312 via cif-deposit CGI script.	1555312.cif