Information card for entry 4116744

Structure parameters

• Formula: C12 H14 N2 O2
• Calculated formula: C12 H14 N2 O2
• SMILES: O=C1N2[C@H](N[C@H]1C)[C@](O)(C)c1ccccc21
• Title of publication: Total Syntheses of (-)-Asperlicin and (-)-Asperlicin C
• Authors of publication: Feng He; Bruce M. Foxman; Barry B. Snider
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 6417 - 6418
• a: 8.058 ± 0.001 Å
• b: 8.3665 ± 0.0018 Å
• c: 8.955 ± 0.0018 Å
• α: 90°
• β: 113.141 ± 0.013°
• γ: 90°
• Cell volume: 555.15 ± 0.19 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0414
• Goodness-of-fit parameter for significantly intense reflections: 1.0015
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No