Information card for entry 7153343

Structure parameters

• Formula: C24 H22 N2 O
• Calculated formula: C24 H22 N2 O
• SMILES: O=C([C@@]12C(=C([C@@]3([C@H](CCc4ccccc34)[C@H]1c1ccccc1)C2)C#N)N)C.O=C([C@]12C(=C([C@]3([C@@H](CCc4ccccc34)[C@@H]1c1ccccc1)C2)C#N)N)C
• Title of publication: Tributyltin hydride-mediated radical cyclisation reactions: efficient construction of multiply substituted cyclopentanes.
• Authors of publication: Lei, Jie; Cui, Hai-Lei; Li, Rui; Wu, Li; Ding, Zheng-Yu; Chen, Ying-Chun
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 12
• Pages of publication: 2840 - 2844
• a: 11.932 ± 0.003 Å
• b: 11.41 ± 0.002 Å
• c: 14.195 ± 0.003 Å
• α: 90°
• β: 104.394 ± 0.002°
• γ: 90°
• Cell volume: 1871.9 ± 0.7 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0542
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No