Information card for entry 7213465

Structure parameters

• Formula: C20 H15 N3
• Calculated formula: C20 H15 N3
• SMILES: n1c(nc2c(c1Nc1ccccc1)cccc2)c1ccccc1
• Title of publication: The oxidative rearrangement of furan-2-carboximidamides: preparation and properties of 2-acylaminofurans
• Authors of publication: Bobošíková, Mária; Clegg, William; Coles, Simon J.; Dandárová, Miloslava; Hursthouse, Michael B.; Kiss, Tibor; Krutošíková, Alžbeta; Liptaj, Tibor; Prónayová, Nad’a; Ramsden, Christopher A.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 7
• Pages of publication: 680
• a: 25.908 ± 0.005 Å
• b: 10.067 ± 0.002 Å
• c: 11.851 ± 0.002 Å
• α: 90°
• β: 103.36 ± 0.03°
• γ: 90°
• Cell volume: 3007.3 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No