Information card for entry 1502387

Structure parameters

• Formula: C14 H13 N3
• Calculated formula: C14 H13 N3
• SMILES: n1c2c([nH]c1Nc1ccc(cc1)C)cccc2
• Title of publication: Ti-amide catalyzed synthesis of cyclic guanidines from di-/triamines and carbodiimides.
• Authors of publication: Shen, Hao; Wang, Yang; Xie, Zuowei
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 17
• Pages of publication: 4562 - 4565
• a: 12.771 ± 0.002 Å
• b: 9.914 ± 0.0017 Å
• c: 18.545 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2348 ± 0.7 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: 0.0772
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1717
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No