Crystallography Open Database

Information card for entry 7245748

Preview

Coordinates	7245748.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H22 Cl N O
Calculated formula	C11 H22 Cl N O
SMILES	[Cl-].[NH2+](CC12C[C@H]3CC1C[C@@H](C2)C3)C.O
Title of publication	Annulated carbamates are precursors for the ring contraction of the adamantane framework
Authors of publication	Hrdina, Radim; Holovko-Kamoshenkova, Oksana M.; Císařová, Ivana; Koucký, Filip; Machalický, Oldřich
Journal of publication	RSC Advances
Year of publication	2022
Journal volume	12
Journal issue	48
Pages of publication	31056 - 31060
a	16.5645 ± 0.0008 Å
b	6.4393 ± 0.0003 Å
c	11.5062 ± 0.0005 Å
α	90.714 ± 0.001°
β	102.949 ± 0.002°
γ	90.789 ± 0.002°
Cell volume	1195.82 ± 0.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.042
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.1121
Weighted residual factors for all reflections included in the refinement	0.1146
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
278896 (current)	2022-11-01	cif/ Adding structures of 7245746, 7245747, 7245748 via cif-deposit CGI script.	7245748.cif