Information card for entry 7150705

Structure parameters

• Common name: 11d
• Formula: C25 H25 N5 O
• Calculated formula: C25 H25 N5 O
• SMILES: N1C(N(C(=O)c2ccccc12)c1ccccc1)=NN=Cc1ccc(cc1)N(CC)CC
• Title of publication: Tautomerism of guanidines studied by 15N NMR: 2-hydrazono-3-phenylquinazolin-4(3H)-ones and related compounds
• Authors of publication: Ghiviriga, Ion; El-Gendy, Bahaa El-Dien M.; Steel, Peter J.; Katritzky, Alan R.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 19
• Pages of publication: 4110 - 4119
• a: 5.1252 ± 0.001 Å
• b: 17.913 ± 0.004 Å
• c: 23.305 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2139.6 ± 0.8 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• 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: 0.0328
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No