Crystallography Open Database

Information card for entry 7157550

Preview

Coordinates	7157550.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	5
Formula	C16 H17 N
Calculated formula	C16 H17 N
Title of publication	[1,2]-Rearrangement of iminium salts provides access to heterocycles with adamantane scaffold.
Authors of publication	Zonker, Benjamin; Duman, Ediz; Hausmann, Heike; Becker, Jonathan; Hrdina, Radim
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	26
Pages of publication	4941 - 4945
a	7.2231 ± 0.0002 Å
b	14.5123 ± 0.0004 Å
c	22.3944 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2347.47 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0331
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0806
Weighted residual factors for all reflections included in the refinement	0.0818
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
255096 (current)	2020-08-06	cif/ Updating files of 7157550, 7157551 Original log message: Adding full bibliography for 7157550--7157551.cif.	7157550.cif
253351	2020-06-23	cif/ Adding structures of 7157550, 7157551 via cif-deposit CGI script.	7157550.cif