Crystallography Open Database

Information card for entry 1546045

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Structure parameters

Common name	coumarin
Chemical name	2H-chromene-2-one
Formula	C9 H6 O2
Calculated formula	C9 H6 O2
SMILES	c1cc2c(cccc2)oc1=O
Title of publication	Powder diffraction and crystal structure prediction identify four new coumarin polymorphs
Authors of publication	Shtukenberg, Alexander G.; Zhu, Qiang; Carter, Damien J.; Vogt, Leslie; Hoja, Johannes; Schneider, Elia; Song, Hongxing; Pokroy, Boaz; Polishchuk, Iryna; Tkatchenko, Alexandre; Oganov, Artem R.; Rohl, Andrew L.; Tuckerman, Mark E.; Kahr, Bart
Journal of publication	Chem. Sci.
Year of publication	2017
a	17.06176 ± 0.00086 Å
b	6.03613 ± 0.00038 Å
c	13.9083 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	1432.4 ± 0.2 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 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 R(I) for significantly intense reflections	2.19
Goodness-of-fit parameter for all reflections	2.26
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54056 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1546045.cif
196711	2017-05-18	cif/ Adding structures of 1546043, 1546044, 1546045, 1546046, 1546047, 1546048 via cif-deposit CGI script.	1546045.cif