Information card for entry 1553305

Structure parameters

• Formula: C30 H42 O5
• Calculated formula: C30 H42 O5
• SMILES: C1C[C@H](C([C@H]2CC=C([C@H]([C@]12C)CCc1cocc1)C)(C)C)OC(=O)[C@]12OC(=O)[C@](C)(CC1)C2(C)C
• Title of publication: ent-Labdane Diterpenoids from Dodonaea viscosa.
• Authors of publication: Olivier, Wesley J.; Kilah, Nathan L.; Horne, James; Bissember, Alex C.; Smith, Jason A.
• Journal of publication: Journal of natural products
• Year of publication: 2016
• Journal volume: 79
• Journal issue: 12
• Pages of publication: 3117 - 3126
• a: 7.9309 ± 0.0011 Å
• b: 10.716 ± 0.0014 Å
• c: 31.529 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2679.6 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0424
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for all reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No