Crystallography Open Database

Information card for entry 1553301

Preview

Coordinates	1553301.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	nigrosporolide
Formula	C14 H20 O4
Calculated formula	C14 H20 O4
SMILES	O=C1/C=C/[C@@H](O)/C=C\[C@@H](O)/C=C\CCC[C@@H](O1)C
Title of publication	Cytotoxic 14-Membered Macrolides from a Mangrove-Derived Endophytic Fungus, Pestalotiopsis microspora.
Authors of publication	Liu, Shuai; Dai, Haofu; Makhloufi, Gamall; Heering, Christian; Janiak, Christoph; Hartmann, Rudolf; Mándi, Attila; Kurtán, Tibor; Müller, Werner E G; Kassack, Matthias U.; Lin, Wenhan; Liu, Zhen; Proksch, Peter
Journal of publication	Journal of natural products
Year of publication	2016
Journal volume	79
Journal issue	9
Pages of publication	2332 - 2340
a	4.8042 ± 0.0003 Å
b	7.6036 ± 0.0004 Å
c	37.247 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1360.6 ± 0.13 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0331
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0787
Weighted residual factors for all reflections included in the refinement	0.0797
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
234075 (current)	2019-11-23	cif/ Adding structures of 1553301 via cif-deposit CGI script.	1553301.cif