Crystallography Open Database

Information card for entry 1540601

Preview

Coordinates	1540601.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H21 N O2
Calculated formula	C20 H21 N O2
SMILES	O(c1ccc(N2C(=O)c3c([C@@H]2C[C@H](C=C)C)cccc3)cc1)C.O(c1ccc(N2C(=O)c3c([C@H]2C[C@@H](C=C)C)cccc3)cc1)C
Title of publication	Ni(II)-Catalyzed Highly Stereo- and Regioselective Syntheses of Isoindolinones and Isoquinolinones from in Situ Prepared Aldimines Triggered by Homoallylation/Lactamization Cascade.
Authors of publication	Karmakar, Raju; Suneja, Arun; Bisai, Vishnumaya; Singh, Vinod K.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	22
Pages of publication	5650 - 5653
a	7.5747 ± 0.0003 Å
b	10.8659 ± 0.0005 Å
c	20.7341 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1706.54 ± 0.13 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0734
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1273
Weighted residual factors for all reflections included in the refinement	0.1463
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
170751 (current)	2015-12-06	cif/ Adding structures of 1540601 via cif-deposit CGI script.	1540601.cif