Information card for entry 1552710

Structure parameters

• Formula: C28 H46 O6
• Calculated formula: C28 H45.5 O6
• SMILES: C1C[C@@H](C[C@@H]2C[C@H]([C@]34[C@@H]([C@@]12C)CC[C@@]12[C@H]3[C@@H](C[C@@H]1[C@](C)(CCC(=C)C(C)C)O[C@@H]2O4)O)O)O.O
• Title of publication: α-Pyrone and Sterol Constituents of <i>Penicillium aurantiacobrunneum</i>, a Fungal Associate of the Lichen <i>Niebla homalea</i>.
• Authors of publication: Tan, Choon Yong; Wang, Fengrui; Anaya-Eugenio, Gerardo D; Gallucci, Judith C.; Goughenour, Kristie D.; Rappleye, Chad A.; Spjut, Richard W.; Carcache de Blanco, Esperanza J.; Kinghorn, A. Douglas; Rakotondraibe, L. Harinantenaina
• Journal of publication: Journal of natural products
• Year of publication: 2019
• Journal volume: 82
• Journal issue: 9
• Pages of publication: 2529 - 2536
• a: 10.1075 ± 0.0004 Å
• b: 21.6353 ± 0.0007 Å
• c: 24.0774 ± 0.001 Å
• α: 90°
• β: 94.986 ± 0.002°
• γ: 90°
• Cell volume: 5245.3 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0495
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No