Crystallography Open Database

Information card for entry 1559923

Preview

Structure parameters

Common name	Asperginol A
Formula	C27 H40 O6
Calculated formula	C27 H40 O6
SMILES	O1[C@H]2[C@@]([C@H]3[C@@]([C@H](Cc4c(=O)oc(c(c4O)C)C)C(=C)[C@H](O)C3)(CC2)C)(CC[C@H](O)C1(C)C)C
Title of publication	Asperginols A and B, Diterpene Pyrones, from an <i>Aspergillus</i> sp. and the Structure Revision of Previously Reported Analogues.
Authors of publication	Al-Khdhairawi, Amjad Ayad Qatran; Low, Yun-Yee; Manshoor, Nurhuda; Arya, Aditya; Jelecki, Maciej; Alshawsh, Mohammed Abdullah; Kamran, Sareh; Suliman, Rasha Saad; Low, Anis; Shivanagere Nagojappa, Narendra Babu; Weber, Jean-Frédéric F
Journal of publication	Journal of natural products
Year of publication	2020
Journal volume	83
Journal issue	12
Pages of publication	3564 - 3570
a	11.5284 ± 0.0002 Å
b	13.0274 ± 0.0002 Å
c	17.2404 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2589.25 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0457
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.1065
Weighted residual factors for all reflections included in the refinement	0.1118
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
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.	1559923.cif
260401	2021-01-04	cif/ Adding structures of 1559923 via cif-deposit CGI script.	1559923.cif