Information card for entry 1502792

Structure parameters

• Formula: C15 H14 O5
• Calculated formula: C15 H14 O5
• SMILES: O1[C@@]2([C@@H](O)C=C(C(=O)[C@H]2C)C)C(=O)c2c(O)cccc12
• Title of publication: Polyketides from the ascomycete fungus Leptosphaeria sp.
• Authors of publication: Lin, Jie; Liu, Shuchun; Sun, Bingda; Niu, Shubin; Li, Erwei; Liu, Xingzhong; Che, Yongsheng
• Journal of publication: Journal of natural products
• Year of publication: 2010
• Journal volume: 73
• Journal issue: 5
• Pages of publication: 905 - 910
• a: 5.7411 ± 0.0011 Å
• b: 9.4947 ± 0.0019 Å
• c: 24.665 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1344.5 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0455
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No