Information card for entry 4028493

Structure parameters

• Formula: C13 H17 N3 O
• Calculated formula: C13 H17 N3 O
• SMILES: O=C1N([C@@H]2CN(c3ccccc3[C@@H]2N1C)C)C.O=C1N([C@@H]2[C@H](N1C)c1c(N(C2)C)cccc1)C
• Title of publication: FeCl3-Catalyzed Cascade Cyclization in One Pot: Synthesis of Ring-Fused Tetrahydroquinoline Derivatives from Arylamines and N-Substituted Lactams
• Authors of publication: Manman Sun; Tianshui Zhang; Weiliang Bao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 8155 - 8160
• a: 20.1281 ± 0.0017 Å
• b: 14.9938 ± 0.0016 Å
• c: 8.0453 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2428 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n 21 a
• Hall space group symbol: P -2ac -2n
• Residual factor for all reflections: 0.1181
• Residual factor for significantly intense reflections: 0.0928
• Weighted residual factors for significantly intense reflections: 0.2086
• Weighted residual factors for all reflections included in the refinement: 0.2376
• 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