Crystallography Open Database

Information card for entry 7158653

Preview

Coordinates	7158653.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H31 Co N2 O6
Calculated formula	C26 H31 Co N2 O6
SMILES	[Co]1234(Oc5c(cccc5OCC)C=[N]4CCC[N]3=Cc3c(O2)c(OCC)ccc3)[O]=C(C=C(O1)C)C
Title of publication	Synthesis of acyloin natural products by Mukaiyama hydration.
Authors of publication	Ricca, Michael; Zhang, Wei; Li, Jiaqi; Fellowes, Thomas; White, Jonathan M.; Donnelly, Paul S.; Rizzacasa, Mark A.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2022
Journal volume	20
Journal issue	19
Pages of publication	4038 - 4047
a	7.9465 ± 0.0001 Å
b	26.3631 ± 0.0003 Å
c	11.4522 ± 0.0002 Å
α	90°
β	92.613 ± 0.001°
γ	90°
Cell volume	2396.68 ± 0.06 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 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	0.0942
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.112
Weighted residual factors for all reflections included in the refinement	0.1269
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation probe	x-ray
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
275822 (current)	2022-06-06	cif/ Updating files of 7158650, 7158651, 7158652, 7158653 Original log message: Adding full bibliography for 7158650--7158653.cif.	7158653.cif
274731	2022-04-28	cif/ Adding structures of 7158650, 7158651, 7158652, 7158653 via cif-deposit CGI script.	7158653.cif