Information card for entry 7213464

Structure parameters

• Formula: C25 H17 N3 O2
• Calculated formula: C25 H17 N3 O2
• SMILES: o1c2ccccc2c2c1nc(nc2c1oc2c(c1)cccc2)Nc1ccc(cc1)C
• 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: 15.508 ± 0.002 Å
• b: 3.832 ± 0.004 Å
• c: 30.909 ± 0.002 Å
• α: 90°
• β: 92.3 ± 0.03°
• γ: 90°
• Cell volume: 1835.3 ± 1.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.6875 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No