Crystallography Open Database

Information card for entry 1553299

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Coordinates	1553299.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Pestalotioprolide B hydrate
Formula	C14 H22 O6
Calculated formula	C14 H22 O6
SMILES	O[C@@H]1/C=C/C(=O)O[C@H](CCC/C=C/[C@H](O)[C@H]2O[C@@H]12)C.O
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	6.3082 ± 0.0004 Å
b	7.5108 ± 0.0005 Å
c	8.11 ± 0.0005 Å
α	88.911 ± 0.004°
β	85.044 ± 0.004°
γ	77.888 ± 0.005°
Cell volume	374.29 ± 0.04 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0349
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0869
Weighted residual factors for all reflections included in the refinement	0.0878
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
234071 (current)	2019-11-23	cif/ Adding structures of 1553299 via cif-deposit CGI script.	1553299.cif