Information card for entry 1553306

Structure parameters

• Formula: C28 H39 Cl O4
• Calculated formula: C28 H39 Cl O4
• SMILES: C1[C@@H](CC([C@H]2CC=C([C@H]([C@]12C)CC[C@@H](C)CC(=O)OC)C)(C)C)OC(=O)c1ccc(cc1)Cl
• 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: 29.0981 ± 0.0016 Å
• b: 8.0421 ± 0.0005 Å
• c: 11.3912 ± 0.0006 Å
• α: 90°
• β: 104.315 ± 0.003°
• γ: 90°
• Cell volume: 2582.9 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for all reflections: 0.1042
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9871
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No