Information card for entry 1503506

Structure parameters

• Formula: C30 H42 O5
• Calculated formula: C30 H42 O5
• SMILES: C1CCC([C@@H]2CC[C@@]34[C@]56[C@]7(C(=C(C3=O)C(C)C)OC([C@H]7C[C@]6([C@@H](C4)C(=O)C)O)(C)C)O[C@]12C5)(C)C
• Title of publication: Hydrangenone, a new isoprenoid with an unprecedented skeleton from Salvia hydrangea.
• Authors of publication: Farimani, M. Moridi; Taheri, Salman; Ebrahimi, Samad N.; Bahadori, M. Babak; Khavasi, Hamid R.; Zimmermann, Stefanie; Brun, Reto; Hamburger, Matthias
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 166 - 169
• a: 8.3674 ± 0.0005 Å
• b: 10.8816 ± 0.001 Å
• c: 28.719 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2614.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1237
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No