Crystallography Open Database

Information card for entry 1577446

Preview

No preview available: file is not found.

Coordinates	Coordinates are not available: file is not found.
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H43 N2 Na
Calculated formula	C27 H43 N2 Na
Title of publication	Highly regio- and E-stereoselective C=C bond transposition catalyzed by tris(benzhydryl) sodium calciate. Proof of synergy: one metal is good, but two are better
Authors of publication	Koshelev, Ivan V.; Selikhov, Alexander N.; Cherkasov, Anton; Aysin, Rinat R.; Trifonov, Alexander A.
Journal of publication	Chemical Science
Year of publication	2026
a	10.2287 ± 0.0003 Å
b	29.1158 ± 0.0009 Å
c	62.3989 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	18583.4 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.2063
Residual factor for significantly intense reflections	0.1609
Weighted residual factors for significantly intense reflections	0.3563
Weighted residual factors for all reflections included in the refinement	0.3847
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
306664 (current)	2026-06-27	cif/ Adding structures of 1577444, 1577445, 1577446 via cif-deposit CGI script.	1577446.cif