Information card for entry 2212172

Structure parameters

• Chemical name: Methyl <i>ent</i>-16β,17-epoxykauran-19-oate
• Formula: C21 H32 O3
• Calculated formula: C21 H32 O3
• SMILES: O=C(OC)[C@@]1(CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@H](C1)[C@]1(OC1)C3)C)C
• Title of publication: Methyl <i>ent</i>-16β,17-epoxykauran-19-oate
• Authors of publication: Batista, Ronan; García, Pablo A.; Castro, María A.; del Corral, José M. Miguel; Sanz, Francisca; Speziali, Nivaldo L.; de Oliveira, Alaíde B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o932 - o933
• a: 6.71 ± 0.0013 Å
• b: 9.738 ± 0.0019 Å
• c: 28.383 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1854.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0487
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes