Information card for entry 7127140

Structure parameters

• Formula: C18 H15 N O
• Calculated formula: C18 H15 N O
• SMILES: C(c1ccccc1)(c1ccccn1)(c1ccccc1)O
• Title of publication: Atom economical coupling of benzophenone and N-heterocyclic aromatics with SmI₂.
• Authors of publication: Jaoul, Arnaud; Yang, Yan; Casaretto, Nicolas; Clavaguéra, Carine; Maron, Laurent; Nocton, Grégory
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 79
• Pages of publication: 11875 - 11878
• a: 8.1307 ± 0.0004 Å
• b: 14.6655 ± 0.0008 Å
• c: 11.5353 ± 0.0006 Å
• α: 90°
• β: 95.749 ± 0.003°
• γ: 90°
• Cell volume: 1368.56 ± 0.12 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 4
• 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: 0.0643
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No