Information card for entry 4022483

Structure parameters

• Formula: C13 H19 N O
• Calculated formula: C13 H19 N O
• SMILES: O[C@]1(CCC[C@]2(CCCC(=C)[C@@H]12)C#N)C.O[C@@]1(CCC[C@@]2(CCCC(=C)[C@H]12)C#N)C
• Title of publication: Cyclic Alkenenitriles: Synthesis, Conjugate Addition, and Stereoselective Annulation
• Authors of publication: Fraser F. Fleming; Zhiyu Zhang; Qunzhao Wang; Omar W. Steward
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 7646 - 7650
• a: 12.331 ± 0.009 Å
• b: 11.235 ± 0.005 Å
• c: 8.528 ± 0.002 Å
• α: 90°
• β: 94.05 ± 0.04°
• γ: 90°
• Cell volume: 1179 ± 1 ų
• Cell temperature: 294.2 K
• Ambient diffraction temperature: 294.2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for all reflections included in the refinement: 0.0537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.237
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No