Information card for entry 2004083

Structure parameters

• Formula: C11 H15 N O
• Calculated formula: C11 H15 N O
• SMILES: N#C[C@@H]1C[C@@H]2[C@H](C(=O)[C@@H]1C)C2(C)C
• Title of publication: ({-})-(1<i>S</i>,3<i>R</i>,4<i>R</i>,6<i>S</i>)-4,7,7-Trimethyl-5-oxobicyclo[4.1.0]heptane-3-carbonitrile
• Authors of publication: Hibbs, D. E.; Hursthouse, M. B.; Malik, K. M. A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 11
• Pages of publication: 2315 - 2317
• a: 9.502 ± 0.003 Å
• b: 9.98 ± 0.004 Å
• c: 10.68 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1012.8 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.039
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for all reflections: 0.0881
• Weighted residual factors for significantly intense reflections: 0.0876
• Goodness-of-fit parameter for all reflections: 1.096
• Goodness-of-fit parameter for significantly intense reflections: 1.132
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No