Information card for entry 1511931

Structure parameters

• Formula: C22 H15 N5
• Calculated formula: C22 H15 N5
• SMILES: N#CC1([C@H]2Nc3ccccc3[C@]32C(=C1c1ccc(cc1)C#N)NCC3)C#N.N#CC1([C@@H]2Nc3ccccc3[C@@]32C(=C1c1ccc(cc1)C#N)NCC3)C#N
• Title of publication: Isocyanide-based multicomponent reactions: catalyst-free stereoselective construction of polycyclic spiroindolines.
• Authors of publication: Wang, Xiang; Wang, Shun-Yi; Ji, Shun-Jun
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 8
• Pages of publication: 1954 - 1957
• a: 16.283 ± 0.008 Å
• b: 10.98 ± 0.006 Å
• c: 19.477 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3482 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1567
• Residual factor for significantly intense reflections: 0.1081
• Weighted residual factors for significantly intense reflections: 0.2684
• Weighted residual factors for all reflections included in the refinement: 0.3309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No