Crystallography Open Database

Information card for entry 7240052

Preview

Coordinates	7240052.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H38 N2 O3
Calculated formula	C22 H38 N2 O3
SMILES	O1/C(=C/C(=O)NCCCCCCCCCCCCCC)[C@@H]2N(C1=O)CCC2
Title of publication	Simple and efficient synthesis of bicyclic enol-carbamates: access to brabantamides and their analogues
Authors of publication	Záborský, Ondrej; Petrovičová, Ľudmila; Doháňošová, Jana; Moncol, Ján; Fischer, Róbert
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	12
Pages of publication	6790 - 6793
a	9.5249 ± 0.0001 Å
b	9.1755 ± 0.0001 Å
c	24.7518 ± 0.0003 Å
α	90°
β	95.845 ± 0.001°
γ	90°
Cell volume	2151.95 ± 0.04 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0287
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0792
Weighted residual factors for all reflections included in the refinement	0.0806
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
258141 (current)	2020-10-06	cif/ Updating files of 7240050, 7240051, 7240052 Original log message: Adding full bibliography for 7240050--7240052.cif.	7240052.cif
248790	2020-03-05	cif/ Adding structures of 7240050, 7240051, 7240052 via cif-deposit CGI script.	7240052.cif