Information card for entry 1546240

Structure parameters

• Formula: C19 H25 O8
• Calculated formula: C19 H25 O8
• SMILES: o1ccc(c1)[C@H]1OC(=O)[C@]2(C1)[C@@H](C[C@@]1(O)OC[C@]3(O)[C@H]1[C@@H]2CC[C@@H]3O)C.O
• Title of publication: Neoclerodane Diterpenoids from Reehal Fatima, Teucrium yemense.
• Authors of publication: Nur-E-Alam, Mohammad; Yousaf, Muhammad; Ahmed, Sarfaraz; Al-Sheddi, Ebtesam S; Parveen, Ifat; Fazakerley, David M.; Bari, Ahmed; Ghabbour, Hazem A.; Threadgill, Michael D.; Whatley, Kezia C. L.; Hoffmann, Karl F.; Al-Rehaily, Adnan J
• Journal of publication: Journal of natural products
• Year of publication: 2017
• Journal volume: 80
• Journal issue: 6
• Pages of publication: 1900 - 1908
• a: 6.4987 ± 0.0003 Å
• b: 6.9114 ± 0.0003 Å
• c: 41.4349 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1861.05 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0427
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No