Crystallography Open Database

Information card for entry 1514279

Preview

Coordinates	1514279.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H18 O5
Calculated formula	C19 H18 O5
SMILES	O=C(O)C1(CC1)C(=O)O[C@@H]([C@@H](O)c1ccccc1)c1ccccc1
Title of publication	Mechanistic insights into the malonoyl peroxide syn-dihydroxylation of alkenes
Authors of publication	Rawling, Michael J.; Rowley, Julian H.; Campbell, Matthew; Kennedy, Alan R.; Parkinson, John A.; Tomkinson, Nicholas C. O.
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	5
Pages of publication	1777
a	5.6981 ± 0.0007 Å
b	8.6185 ± 0.0007 Å
c	32.841 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	1612.8 ± 0.4 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0786
Residual factor for significantly intense reflections	0.0626
Weighted residual factors for significantly intense reflections	0.1561
Weighted residual factors for all reflections included in the refinement	0.1667
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
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.	1514279.cif
109261	2014-04-10	cif/ Adding structures of 1514277, 1514278, 1514279, 1514280 via cif-deposit CGI script.	1514279.cif