Information card for entry 2007070

Structure parameters

• Chemical name: [N-(1'-Phenylethyl)-2-azabicyclo[4,3,0]-6-allyl-8,8-dimethyl-3-oxonon -5-yl]-carboxylic acid
• Formula: C22 H27 N O3
• Calculated formula: C22 H27 N O3
• SMILES: C12=CC(C[C@]2([C@H](CC(=O)N1[C@H](C)c1ccccc1)C(=O)O)CC=C)(C)C
• Title of publication: 6-Allyl-8,8-dimethyl-3-oxo-2-(1-phenylethyl)-2-azabicyclo[4.3.0]non-1(9)-ene-5-carboxylic Acid, a Key Compound in the Asymmetric Synthesis of Quadrone
• Authors of publication: Chiaroni, Angèle; Riche, Claude; Dumas Franc̨oise; Mauduit, Marc; Miet, Christine
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 3
• Pages of publication: 401 - 403
• a: 13.154 ± 0.007 Å
• b: 13.154 ± 0.007 Å
• c: 11.869 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2054 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for all reflections: 0.095
• Weighted residual factors for significantly intense reflections: 0.073
• Goodness-of-fit parameter for all reflections: 1.083
• Goodness-of-fit parameter for significantly intense reflections: 1.095
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No