Crystallography Open Database

Information card for entry 1558266

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Structure parameters

Common name	3-Benzoyl-6-phenylhex-5-ene-2,4-dione
Formula	C19 H16 O3
Calculated formula	C19 H16 O3
SMILES	OC(=C(\C(=O)c1ccccc1)C(=O)C)\C=C\c1ccccc1
Title of publication	A Structural Study of the beta,beta'-Triketone 3-Benzoyl-6-phenylhex-5-ene-2,4-dione
Authors of publication	Arrieta, Antonio F.; Haglund, Kjersti Ann; Mostad, Arvid
Journal of publication	Acta Chemica Scandinavica
Year of publication	1995
Journal volume	49
Pages of publication	918 - 921
a	5.627 ± 0.001 Å
b	34.136 ± 0.007 Å
c	7.999 ± 0.001 Å
α	90°
β	104.01 ± 0.01°
γ	90°
Cell volume	1490.8 ± 0.5 Å³
Ambient diffraction temperature	121 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.044
Goodness-of-fit parameter for all reflections included in the refinement	2.12
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1558266.cif
252987	2020-06-08	cif/ Adding structures of 1558266 via cif-deposit CGI script.	1558266.cif