Information card for entry 4026418

Structure parameters

• Formula: C21 H21 N O
• Calculated formula: C21 H21 N O
• SMILES: c1(ccccc1)C1=C(c2cccn2C)C(=O)[C@@H]2[C@H]1[C@H]1CC[C@@H]2C1.c1(ccccc1)C1=C(c2cccn2C)C(=O)[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1
• Title of publication: Regiochemistry in Cobalt-Mediated Intermolecular Pauson-Khand Reactions of Unsymmetrical Internal Heteroaromatic Alkynes with Norbornene
• Authors of publication: Benjamin E. Moulton; Adrian C. Whitwood; Anne K. Duhme-Klair; Jason M. Lynam; Ian J. S. Fairlamb
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 5320 - 5334
• a: 11.981 ± 0.0009 Å
• b: 11.8519 ± 0.001 Å
• c: 11.4924 ± 0.0009 Å
• α: 90°
• β: 101.079 ± 0.002°
• γ: 90°
• Cell volume: 1601.5 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No