Information card for entry 2202005

Structure parameters

• Common name: Agatholic Acid
• Formula: C20 H32 O3
• Calculated formula: C20 H32 O3
• SMILES: OC[C@]1(CCC[C@]2([C@H]1CCC(=C)[C@@H]2CCC(=C\C(=O)O)\C)C)C
• Title of publication: Agatholic acid
• Authors of publication: Bates, Robert B.; Cai, Sheng; Cantor, Ryan S.; Carducci, Michael D.; Irvine, Anthony K.; Jiorle, Beth V.; Nakkiew, Pichaya; Setzer, William N.; Trinh, Long N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: o97 - o98
• a: 7.7955 ± 0.0014 Å
• b: 23.362 ± 0.004 Å
• c: 10.6973 ± 0.0019 Å
• α: 90°
• β: 102.297 ± 0.003°
• γ: 90°
• Cell volume: 1903.5 ± 0.6 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.104
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes