Information card for entry 4028885

Structure parameters

• Formula: C27 H21 Cl N4
• Calculated formula: C27 H21 Cl N4
• SMILES: Clc1cccc(N[C@H]2N3[C@H]4N(c5c2cccc5)[C@H](Nc2c4cccc2)c2ccccc32)c1.Clc1cccc(N[C@@H]2N3c4c([C@H]5N(c6c2cccc6)[C@@H]3c2ccccc2N5)cccc4)c1
• 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: 9.4491 ± 0.0016 Å
• b: 12.552 ± 0.002 Å
• c: 20.936 ± 0.004 Å
• α: 105.802 ± 0.003°
• β: 90.987 ± 0.003°
• γ: 101.867 ± 0.003°
• Cell volume: 2331.1 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1977
• Weighted residual factors for all reflections included in the refinement: 0.2094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No