Crystallography Open Database

Information card for entry 1559924

Preview

Coordinates	1559924.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Asperginol B
Formula	C27 H40 O5
Calculated formula	C27 H40 O5
SMILES	C([C@@H]1C(=C)CC[C@@H]2[C@@]1(CC[C@@H]1[C@@]2(CC[C@@H](C(C)(C)O1)O)C)C)c1c(=O)oc(c(c1O)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	12.4336 ± 0.0005 Å
b	17.1372 ± 0.0006 Å
c	17.1518 ± 0.0012 Å
α	90°
β	110.001 ± 0.006°
γ	90°
Cell volume	3434.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0615
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1495
Weighted residual factors for all reflections included in the refinement	0.1632
Goodness-of-fit parameter for all reflections included in the refinement	0.936
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
260402 (current)	2021-01-04	cif/ Adding structures of 1559924 via cif-deposit CGI script.	1559924.cif