Crystallography Open Database

Information card for entry 7225227

Preview

Coordinates	7225227.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H21 N O4
Calculated formula	C20 H21 N O4
SMILES	OC(=O)[C@@H]1[C@@H](N(C(=O)CC1)c1ccc(OC)cc1)c1ccc(cc1)C.OC(=O)[C@H]1[C@H](N(C(=O)CC1)c1ccc(OC)cc1)c1ccc(cc1)C
Title of publication	The rare cis-configured trisubstituted lactam products obtained by the Castagnoli-Cushman reaction in N,N-dimethylformamide
Authors of publication	Dar'in, Dmitry; Bakulina, Olga; Nikolskaya, Sofia; Gluzdikov, Ivan; Krasavin, Mikhail
Journal of publication	RSC Adv.
Year of publication	2016
a	6.3469 ± 0.0006 Å
b	27.815 ± 0.003 Å
c	10.896 ± 0.001 Å
α	90°
β	99.887 ± 0.011°
γ	90°
Cell volume	1895 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0721
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1492
Weighted residual factors for all reflections included in the refinement	0.1652
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
182930 (current)	2016-05-13	cif/ Adding structures of 7225223, 7225224, 7225225, 7225226, 7225227, 7225228, 7225229, 7225230, 7225231, 7225232 via cif-deposit CGI script.	7225227.cif