Information card for entry 1513820

Structure parameters

• Formula: C15 H18 O4
• Calculated formula: C15 H18 O4
• SMILES: O=C1C=CC2[C@]3([C@@]1([C@H](O)[C@H]([C@](O)(C3)C(=O)C=2)C)C)C
• Title of publication: Periconianone A, a New 6/6/6 Carbocyclic Sesquiterpenoid from Endophytic Fungus Periconia sp. with Neural Anti-inflammatory Activity.
• Authors of publication: Zhang, Dewu; Ge, Hanlin; Zou, Jian-Hua; Tao, Xiaoyu; Chen, Ridao; Dai, Jungui
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 5
• Pages of publication: 1410 - 1413
• a: 7.618 ± 0.005 Å
• b: 8.981 ± 0.005 Å
• c: 18.678 ± 0.012 Å
• α: 90°
• β: 93.644 ± 0.01°
• γ: 90°
• Cell volume: 1275.3 ± 1.4 ų
• Cell temperature: 373 ± 2 K
• Ambient diffraction temperature: 373 ± 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: 0.0422
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No