Information card for entry 2006821

Structure parameters

• Formula: C6 H7 N O
• Calculated formula: C6 H7 N O
• SMILES: C1[C@H]2C=C[C@@H]1NC2=O
• Title of publication: ({-})-2-Azabicyclo[2.2.1]hept-5-en-3-one (Lactam)
• Authors of publication: Suchod, Bernadette; Lajzerowicz, Janine; Collet, André
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 1911 - 1912
• a: 6.105 ± 0.0006 Å
• b: 6.252 ± 0.0006 Å
• c: 14.547 ± 0.001 Å
• α: 90 ± 0.009°
• β: 90 ± 0.009°
• γ: 90 ± 0.009°
• Cell volume: 555.24 ± 0.09 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: 0.057
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for all reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.028
• Goodness-of-fit parameter for all reflections: 3.274
• Goodness-of-fit parameter for significantly intense reflections: 3.274
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No