Crystallography Open Database

Information card for entry 7225228

Preview

Coordinates	7225228.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H21 N O4
Calculated formula	C16 H21 N O4
SMILES	O=C1N([C@@H]([C@@H](C1)C(=O)O)c1ccc(OC)cc1)C(C)(C)C.O=C1N([C@H]([C@H](C1)C(=O)O)c1ccc(OC)cc1)C(C)(C)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	23.216 ± 0.003 Å
b	11.7924 ± 0.0016 Å
c	23.055 ± 0.003 Å
α	90°
β	103.933 ± 0.002°
γ	90°
Cell volume	6126.1 ± 1.4 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	0.0486
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.087
Weighted residual factors for all reflections included in the refinement	0.0948
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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.	7225228.cif