Crystallography Open Database

Information card for entry 1513515

Preview

Coordinates	1513515.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 O3
Calculated formula	C13 H12 O3
SMILES	c1(OC)c(O)cc(c2c(O)cccc2)cc1
Title of publication	Chemoenzymatic total synthesis and reassignment of the absolute configuration of ribisin C.
Authors of publication	Lan, Ping; Banwell, Martin G.; Ward, Jas S.; Willis, Anthony C.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	1
Pages of publication	228 - 231
a	22.1929 ± 0.0006 Å
b	7.2579 ± 0.0002 Å
c	16.8448 ± 0.0003 Å
α	90°
β	128.526 ± 0.0013°
γ	90°
Cell volume	2122.66 ± 0.1 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0476
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for all reflections	0.1012
Weighted residual factors for significantly intense reflections	0.0962
Weighted residual factors for all reflections included in the refinement	0.1012
Goodness-of-fit parameter for all reflections included in the refinement	0.9981
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1513515.cif
104667	2014-03-11	cif/ Adding structures of 1513515 via cif-deposit CGI script.	1513515.cif