Information card for entry 4028886

Structure parameters

• Formula: C21 H19 N3
• Calculated formula: C21 H19 N3
• SMILES: N1([C@@H]2Nc3c([C@H]1Nc1c2cccc1)cccc3)Cc1ccccc1.N1([C@H]2Nc3c([C@@H]1Nc1c2cccc1)cccc3)Cc1ccccc1
• Title of publication: Scandium Pentafluorobenzoate-Catalyzed Unexpected Cascade Reaction of 2-Aminobenzaldehydes with Primary Amines: A Process for the Preparation of Ring-Fused Aminals
• Authors of publication: Dan Mao; Jun Tang; Wenbo Wang; Shengying Wu; Xin Liu; Jianjun Yu; Limin Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 12848 - 12854
• a: 7.5666 ± 0.0006 Å
• b: 20.5185 ± 0.0017 Å
• c: 21.166 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3286.1 ± 0.5 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: 0.0611
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No