Crystallography Open Database

Information card for entry 1547839

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Structure parameters

Formula	C15 H24 O3
Calculated formula	C15 H24 O3
SMILES	O1[C@]2([C@@H](O)CCC(=CCC([C@@H]3O[C@H]3C2)(C)C)C1)C.O1[C@@]2([C@H](O)CCC(=CCC([C@H]3O[C@@H]3C2)(C)C)C1)C
Title of publication	Aquilanols A and B, Macrocyclic Humulene-Type Sesquiterpenoids from the Agarwood of Aquilaria malaccensis.
Authors of publication	Ma, Chi Thanh; Eom, Taeyong; Cho, Eunji; Wu, Bo; Kim, Tae Ryong; Oh, Ki Bong; Han, Sang Beom; Kwon, Sung Won; Park, Jeong Hill
Journal of publication	Journal of natural products
Year of publication	2017
Journal volume	80
Journal issue	11
Pages of publication	3043 - 3048
a	11.6837 ± 0.0003 Å
b	6.4948 ± 0.0002 Å
c	18.4991 ± 0.0006 Å
α	90°
β	100.765 ± 0.003°
γ	90°
Cell volume	1379.07 ± 0.07 Å³
Cell temperature	295 ± 0.2 K
Ambient diffraction temperature	295 ± 0.2 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 all reflections	0.0473
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.1078
Weighted residual factors for all reflections included in the refinement	0.1147
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1547839.cif
203990	2017-12-05	cif/ Updating files of 1547837, 1547838, 1547839, 1547840 Original log message: Adding full bibliography for 1547837--1547840.cif.	1547839.cif
202450	2017-11-01	cif/ Adding structures of 1547837, 1547838, 1547839, 1547840 via cif-deposit CGI script.	1547839.cif