Information card for entry 1553301

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 ų
• 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 Fobs: No