Crystallography Open Database

Information card for entry 7159890

Preview

Coordinates	7159890.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H24 O2
Calculated formula	C15 H24 O2
SMILES	C1/C=C(C)/CC[C@@H](O)[C@@H](C)C(=O)/C=C/C1(C)C
Title of publication	Asymmetric total synthesis of humulane sesquiterpenoids alashanoids B, C, E, and F and 2,9-humuladien-6-ol-8-one.
Authors of publication	Barik, Rasmita; Nanda, Samik
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	22
Pages of publication	4478 - 4487
a	6.0794 ± 0.0002 Å
b	13.0587 ± 0.0004 Å
c	17.7262 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1407.27 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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 for all reflections	0.0553
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.0543
Weighted residual factors for all reflections included in the refinement	0.0552
Goodness-of-fit parameter for significantly intense reflections	2.68
Goodness-of-fit parameter for all reflections included in the refinement	2.51
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

Version history

Revision	Date	Message	Files
293238 (current)	2024-07-05	cif/ Updating files of 7159890, 7159891 Original log message: Adding full bibliography for 7159890--7159891.cif.	7159890.cif
291171	2024-04-11	cif/ Adding structures of 7159890, 7159891 via cif-deposit CGI script.	7159890.cif