Crystallography Open Database

Information card for entry 7159891

Preview

Coordinates	7159891.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H26 O3
Calculated formula	C16 H26 O3
Title of publication	Asymmetric total synthesis of humulane sesquiterpenoids alashanoids B, C, E, F and 2,9-humuladien-6-ol-8-one
Authors of publication	Nanda, Samik; Barik, Rasmita
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2024
a	9.7763 ± 0.0012 Å
b	14.2275 ± 0.0014 Å
c	12.0706 ± 0.0016 Å
α	90°
β	107.436 ± 0.014°
γ	90°
Cell volume	1601.8 ± 0.4 Å³
Cell temperature	297.6 ± 0.6 K
Ambient diffraction temperature	297.6 ± 0.6 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.4427
Residual factor for significantly intense reflections	0.164
Weighted residual factors for significantly intense reflections	0.3375
Weighted residual factors for all reflections included in the refinement	0.4664
Goodness-of-fit parameter for all reflections included in the refinement	0.994
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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