Information card for entry 1540559

Structure parameters

• Formula: C15 H13 N
• Calculated formula: C15 H13 N
• SMILES: [nH]1c2c(c3ccccc3)cccc2cc1C
• Title of publication: Pyridazine N-Oxides as Precursors of Metallocarbenes: Rhodium-Catalyzed Transannulation with Pyrroles.
• Authors of publication: Kanchupalli, Vinaykumar; Joseph, Desna; Katukojvala, Sreenivas
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 23
• Pages of publication: 5878 - 5881
• a: 6.8195 ± 0.0012 Å
• b: 8.3525 ± 0.0014 Å
• c: 20.053 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1142.2 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0858
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No