Information card for entry 1555196

Structure parameters

• Formula: C21 H19 N3 O
• Calculated formula: C21 H19 N3 O
• SMILES: O=C1N(/C(=N/C(C)(C)C)c2c1cccc2)c1c2ncccc2ccc1
• Title of publication: Copper-Catalyzed Formal [4 + 1] Cycloaddition of Benzamides and Isonitriles via Directed C-H Cleavage.
• Authors of publication: Takamatsu, Kazutaka; Hirano, Koji; Miura, Masahiro
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 16
• Pages of publication: 4066 - 4069
• a: 12.7097 ± 0.0009 Å
• b: 15.6515 ± 0.0013 Å
• c: 17.3613 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3453.6 ± 0.5 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No