Crystallography Open Database

Information card for entry 1553300

Preview

Coordinates	1553300.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Pestalotioprolide C
Formula	C14 H24 O4
Calculated formula	C14 H24 O4
SMILES	O1C(=O)C=C[C@@H](O)CC[C@@H](O)CCCCC[C@@H]1C
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	36.533 ± 0.004 Å
b	4.9693 ± 0.0006 Å
c	7.6479 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1388.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0931
Residual factor for significantly intense reflections	0.0867
Weighted residual factors for significantly intense reflections	0.2354
Weighted residual factors for all reflections included in the refinement	0.2408
Goodness-of-fit parameter for all reflections included in the refinement	1.161
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
234074 (current)	2019-11-23	cif/ Adding structures of 1553300 via cif-deposit CGI script.	1553300.cif