Crystallography Open Database

Information card for entry 7245746

Preview

Coordinates	7245746.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H22 Cl N O
Calculated formula	C11 H22 Cl N O
SMILES	C1C2(C3C[C@H]1C[C@H](C2)C3)C[NH2+]C.[Cl-].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	16.6281 ± 0.0013 Å
b	6.4734 ± 0.0004 Å
c	11.5542 ± 0.0009 Å
α	90°
β	103.171 ± 0.003°
γ	90°
Cell volume	1210.98 ± 0.15 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
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	0.0617
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1083
Weighted residual factors for all reflections included in the refinement	0.1228
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
278896 (current)	2022-11-01	cif/ Adding structures of 7245746, 7245747, 7245748 via cif-deposit CGI script.	7245746.cif