Information card for entry 4022378

Structure parameters

• Common name: spiro
• Chemical name: 1-benzyl-7-methyl-2-phenyl-1,5,6-triazaspiro[2,4]hepta-1,6-dien-4-one
• Formula: C18 H15 N3 O
• Calculated formula: C18 H15 N3 O
• SMILES: N1(N=C(C)[C@@]2(N=C2c2ccccc2)C1=O)Cc1ccccc1
• Title of publication: Spiro-fused (C2)-Azirino-(C4)-Pyrazolones - a New Heterocyclic System, Synthesis, Spectroscopic Studies and X-Ray Structure Analysis
• Authors of publication: Wolfgang Holzer; Rosa M. Claramunt; Marta Pérez-Torralba; Davide Guggi; Thomas H. Brehmer
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 7943 - 7950
• a: 4.825 ± 0.0002 Å
• b: 10.766 ± 0.0004 Å
• c: 29.502 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1532.51 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0567
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No