Crystallography Open Database

Information card for entry 7115939

Preview

Coordinates	7115939.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H74 Ca O15 P2
Calculated formula	C86 H73 Ca O15 P2
Title of publication	Chiral metal phosphate catalysis: highly asymmetric hetero-Diels-Alder reactions
Authors of publication	Tao Liang; Guilong Li; Lukasz Wojtas; Jon C. Antilla
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	14187
a	8.2594 ± 0.0003 Å
b	13.6877 ± 0.0005 Å
c	32.5308 ± 0.0011 Å
α	90°
β	90.29 ± 0.002°
γ	90°
Cell volume	3677.6 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0908
Residual factor for significantly intense reflections	0.0756
Weighted residual factors for significantly intense reflections	0.1641
Weighted residual factors for all reflections included in the refinement	0.1736
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180273 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/59.	7115939.cif
128141	2014-12-04	cif/ Adding structures of 7115938, 7115939 via cif-deposit CGI script.	7115939.cif