Crystallography Open Database

Information card for entry 2021680

2021679 << 2021680 >> 2021681

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Structure parameters

Chemical name	6-(3-Butylprop-2-yn-1-ylidene)-2-(furan-2-ylmethylene)cyclohexanone
Formula	C18 H20 O2
Calculated formula	C18 H20 O2
SMILES	O=C1/C(=C/C#CCCCC)CCCC\1=C/c1occc1
Title of publication	Peculiarities of supramolecular organization of cyclic ketones with vinylacetylene fragments
Authors of publication	Eugenia D. Voronova; Alexander A. Golovanov; Ivan S. Odin; Maksim A. Anisimov; Pavel V. Dorovatovskii; Yan V. Zubavichus; Anna V. Vologzhanina
Journal of publication	Acta Crystallographica, Section C
Year of publication	2018
Journal volume	74
Journal issue	12
Pages of publication	1674 - 1683
a	9.2801 ± 0.0014 Å
b	9.5498 ± 0.0014 Å
c	9.6407 ± 0.0014 Å
α	84.218 ± 0.003°
β	70.882 ± 0.003°
γ	66.632 ± 0.003°
Cell volume	740.63 ± 0.19 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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	0.0903
Residual factor for significantly intense reflections	0.0577
Weighted residual factors for significantly intense reflections	0.1249
Weighted residual factors for all reflections included in the refinement	0.139
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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