Information card for entry 1553299

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 ų
• 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 Fobs: No