Information card for entry 2007988

Structure parameters

• Chemical name: 2,5-Cyclohexadiene-1,4-dione,3-(methylamino)-5-[(1,2,3,4,4a,7,8, 8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl)methyl] 4'-METHYLAMINO AVARONE
• Formula: C22 H31 N O2
• Calculated formula: C22 H31 N O2
• SMILES: O=C1C(=CC(=O)C(=C1)NC)C[C@@]1([C@H](CC[C@@]2(C(=CCC[C@@H]12)C)C)C)C
• Title of publication: 4'-Methylaminoavarone from <i>Dysidea avara</i>
• Authors of publication: Puliti, Raffaella; De Rosa, Salvatore; Mattia, Carlo Andrea
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 12
• Pages of publication: 1954 - 1957
• a: 7.204 ± 0.0013 Å
• b: 7.6076 ± 0.0011 Å
• c: 35.187 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1928.4 ± 0.7 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• 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: 0.0509
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0443
• Goodness-of-fit parameter for significantly intense reflections: 0.927
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No