Crystallography Open Database

Information card for entry 7225231

Preview

Coordinates	7225231.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H17 N O3
Calculated formula	C14 H17 N O3
SMILES	O=C1N([C@@H]([C@@H](C1)C(=O)O)c1ccc(cc1)C)CC.O=C1N([C@H]([C@H](C1)C(=O)O)c1ccc(cc1)C)CC
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	5.9545 ± 0.0005 Å
b	10.629 ± 0.0008 Å
c	10.1521 ± 0.0006 Å
α	90°
β	98.878 ± 0.007°
γ	90°
Cell volume	634.83 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0496
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.109
Weighted residual factors for all reflections included in the refinement	0.1147
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
182930 (current)	2016-05-13	cif/ Adding structures of 7225223, 7225224, 7225225, 7225226, 7225227, 7225228, 7225229, 7225230, 7225231, 7225232 via cif-deposit CGI script.	7225231.cif