Information card for entry 1501835

Structure parameters

• Common name: (-)cereotrypethelone
• Formula: C16 H16 O4
• Calculated formula: C16 H16 O4
• SMILES: C12=C(c3c(C(=O)C1=O)cc(cc3C)O)O[C@@H](C)C2(C)C
• Title of publication: HLE-inhibitory alkaloids with a polyketide skeleton from the marine-derived fungus Coniothyrium cereale.
• Authors of publication: Elsebai, Mahmoud Fahmi; Natesan, Lavanya; Kehraus, Stefan; Mohamed, Ietidal E.; Schnakenburg, Gregor; Sasse, Florenz; Shaaban, Saad; Gütschow, Michael; König, Gabriele M
• Journal of publication: Journal of natural products
• Year of publication: 2011
• Journal volume: 74
• Journal issue: 10
• Pages of publication: 2282 - 2285
• a: 7.2659 ± 0.0005 Å
• b: 14.0034 ± 0.0009 Å
• c: 13.9617 ± 0.0009 Å
• α: 90°
• β: 97.446 ± 0.002°
• γ: 90°
• Cell volume: 1408.59 ± 0.16 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No