Information card for entry 1529280

Structure parameters

• Formula: C17 H13 N
• Calculated formula: C17 H13 N
• SMILES: c12c3c(C(=C4CCN=C4)c2cccc1)cccc3
• Title of publication: Direct β-C(sp(3))-H Functionalization of Aliphatic Amines to α,β-Unsaturated Imines, Aldehydes, and Chromenes.
• Authors of publication: Mandal, Sumana; Mahato, Sujit; Jana, Chandan K.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 15
• Pages of publication: 3762 - 3765
• a: 8.8383 ± 0.0014 Å
• b: 21.101 ± 0.002 Å
• c: 6.6024 ± 0.0008 Å
• α: 90°
• β: 91.311 ± 0.011°
• γ: 90°
• Cell volume: 1231 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1363
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No