Information card for entry 2021971

Structure parameters

• Common name: Sclareol methanol monosolvate
• Chemical name: (3<i>S</i>)-4-[(<i>S</i>)-3-Hydroxy-3-methylpent-4-en-1-yl]-3,4a,8,8-tetramethyldecahydronaphthalen-3-ol methanol monosolvate
• Formula: C21 H40 O3
• Calculated formula: C21 H40 O3
• SMILES: O[C@@]1(CC[C@H]2C(CCC[C@@]2([C@H]1CC[C@@](O)(C=C)C)C)(C)C)C.OC
• Title of publication: Crystal structure and Hirshfeld surface analysis of the methanol solvate of sclareol, a labdane-type diterpenoid
• Authors of publication: Bibi, Memoona; Choudhary, M. Iqbal; Yousuf, Sammer
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 3
• Pages of publication: 294
• a: 6.1728 ± 0.0003 Å
• b: 12.3721 ± 0.0006 Å
• c: 13.6788 ± 0.0007 Å
• α: 84.302 ± 0.002°
• β: 80.846 ± 0.002°
• γ: 80.909 ± 0.002°
• Cell volume: 1015.45 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes