Information card for entry 1518420

Structure parameters

• Formula: C15 H15 N O
• Calculated formula: C15 H15 N O
• SMILES: C(=O)(c1ccccc1)Nc1ccccc1CC
• Title of publication: Synthesis of N-acylamidines via rhodium-catalyzed reaction of nitrosobenzene derivatives with N-sulfonyl-1,2,3-triazoles.
• Authors of publication: Ran, Rui-Qiao; Xiu, Shi-Dong; Li, Chuan-Ying
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 24
• Pages of publication: 6394 - 6396
• a: 9.0756 ± 0.0008 Å
• b: 9.0756 ± 0.0008 Å
• c: 15.824 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1303.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.1126
• Residual factor for significantly intense reflections: 0.0871
• Weighted residual factors for significantly intense reflections: 0.208
• Weighted residual factors for all reflections included in the refinement: 0.2281
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No