Crystallography Open Database

Information card for entry 7117029

Preview

Coordinates	7117029.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H17 O3 P
Calculated formula	C16 H17 O3 P
SMILES	P(=O)(CC(=O)[C@@H](O)C)(c1ccccc1)c1ccccc1
Title of publication	Methyltrioxorhenium-catalyzed highly selective dihydroxylation of 1,2-allenylic diphenyl phosphine oxides
Authors of publication	Junli Hou; Yang Chen; Dongmei Ma; Burghard Cordes; Jingyun Wang; Xin Wang; Fritz E. Kuhn; Hao Guo; Mingdong Zhou
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	7439
a	5.826 ± 0.004 Å
b	17.749 ± 0.01 Å
c	14.404 ± 0.009 Å
α	90°
β	93.154 ± 0.009°
γ	90°
Cell volume	1487.2 ± 1.6 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1365
Residual factor for significantly intense reflections	0.0962
Weighted residual factors for significantly intense reflections	0.2391
Weighted residual factors for all reflections included in the refinement	0.2647
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
180284 (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 7/11/70.	7117029.cif
135316	2015-04-17	cif/ Adding structures of 7117029, 7117030 via cif-deposit CGI script.	7117029.cif