Crystallography Open Database

Information card for entry 4026867

Preview

Coordinates	4026867.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H20 O5
Calculated formula	C15 H20 O5
SMILES	O1C(=O)[C@@H](C)[C@H](O)[C@]1(CO)CCOCc1ccccc1
Title of publication	Dihydroxylation-Based Approach for the Asymmetric Syntheses of Hydroxy-γ-butyrolactones
Authors of publication	Jennifer Peed; Iwan R. Davies; Lucy R. Peacock; James E. Taylor; Gabriele Kociok-Köhn; Steven D. Bull
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	543 - 555
a	5.8808 ± 0.0002 Å
b	11.1665 ± 0.0002 Å
c	21.9865 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1443.81 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
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	0.0555
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0915
Weighted residual factors for all reflections included in the refinement	0.0981
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
178447 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/68.	4026867.cif
80921	2013-04-11	cif/ Adding structures of 4026867 via cif-deposit CGI script.	4026867.cif