Crystallography Open Database

Information card for entry 1518697

Preview

Structure parameters

Formula	C22 H20 N2 O
Calculated formula	C22 H20 N2 O
SMILES	c1ccccc1N1C[C@@H]([C@@H](c2ccccc2)O)N=C1c1ccccc1
Title of publication	Diastereoselective Aminooxygenation and Diamination of Alkenes with Amidines by Hypervalent Iodine(III) Reagents.
Authors of publication	Chen, Hui; Kaga, Atsushi; Chiba, Shunsuke
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	23
Pages of publication	6136
a	12.03 ± 0.002 Å
b	5.6222 ± 0.0009 Å
c	13.018 ± 0.002 Å
α	90°
β	107.387 ± 0.008°
γ	90°
Cell volume	840.2 ± 0.2 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1523
Residual factor for significantly intense reflections	0.0992
Weighted residual factors for significantly intense reflections	0.1557
Weighted residual factors for all reflections included in the refinement	0.1723
Goodness-of-fit parameter for all reflections included in the refinement	1.193
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1518697.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518697.cif
131307	2015-02-07	cif/ Adding structures of 1518697 via cif-deposit CGI script.	1518697.cif