Crystallography Open Database

Information card for entry 1551733

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Structure parameters

Formula	C18 H18 O3
Calculated formula	C18 H18 O3
SMILES	COc1cc(c(cc1)C(=O)/C=C/c1ccc(cc1)CC)O
Title of publication	Synthesis and Crystal Structure of 3-(4-Ethylphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
Authors of publication	G. B., Thippeswamy; D., Vijaykumar; T. N. Mahadeva, Prasad; B. S., Jayashree; B. N., Lakshminarayana; M. A., Sridhar; J. Shashidhara, Prasad
Journal of publication	X-ray Structure Analysis Online
Year of publication	2011
Journal volume	27
Pages of publication	39
a	9.686 ± 0.0009 Å
b	12.665 ± 0.0017 Å
c	13.49 ± 0.0018 Å
α	68.808 ± 0.004°
β	81.149 ± 0.007°
γ	79.863 ± 0.007°
Cell volume	1511.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0816
Residual factor for significantly intense reflections	0.06
Weighted residual factors for significantly intense reflections	0.173
Weighted residual factors for all reflections included in the refinement	0.1984
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
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.	1551733.cif
216345	2019-06-20	cif/ Adding structures of 1551733 via cif-deposit CGI script.	1551733.cif