Crystallography Open Database

Information card for entry 1513872

Preview

Coordinates	1513872.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H17 O5 P
Calculated formula	C17 H17 O5 P
SMILES	P1(=O)(Oc2cccc3CCC4(c23)CCc2cccc(O1)c42)O.O
Title of publication	Highly enantioselective S‒H bond insertion cooperatively catalyzed by dirhodium complexes and chiral spiro phosphoric acids
Authors of publication	Xu, Bin; Zhu, Shou-Fei; Zhang, Zhi-Chao; Yu, Zhi-Xiang; Ma, Yi; Zhou, Qi-Lin
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	4
Pages of publication	1442
a	6.6316 ± 0.0013 Å
b	9.2654 ± 0.0019 Å
c	26.038 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1599.9 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0458
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0908
Weighted residual factors for all reflections included in the refinement	0.0962
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513872.cif
107095	2014-03-17	cif/ Adding structures of 1513871, 1513872, 1513873, 1513874, 1513875 via cif-deposit CGI script.	1513872.cif