Crystallography Open Database

Information card for entry 2312470

Preview

Coordinates	2312470.cif
Original IUCr paper	HTML

Structure parameters

Common name	Berkecoumarin
Chemical name	(<i>S</i>)-8-Hydroxy-3-(2-hydroxypropyl)-6-methoxy-2<i>H</i>-chromen-2-one
Formula	C13 H14 O5
Calculated formula	C13 H14 O5
SMILES	O=c1oc2c(cc1C[C@@H](O)C)cc(OC)cc2O
Title of publication	Absolute structure determination of Berkecoumarin by X-ray and electron diffraction.
Authors of publication	Decato, Daniel; Palatinus, Lukáš; Stierle, Andrea; Stierle, Donald
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2024
Journal volume	80
Journal issue	5
a	4.9524 ± 0.0002 Å
b	11.0302 ± 0.0004 Å
c	20.9007 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1141.72 ± 0.07 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0322
Residual factor for significantly intense reflections	0.0272
Weighted residual factors for significantly intense reflections	0.0639
Weighted residual factors for all reflections included in the refinement	0.0671
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
291175 (current)	2024-04-11	cif/ Adding structures of 2312470 via cif-deposit CGI script.	2312470.cif