Information card for entry 2201421

Structure parameters

• Chemical name: Triethylammonium 8-Acetyl-3-methyl-9-phenyl-7-oxo-2-azaspiro [4.5]dec-2-en-4-nitronate
• Formula: C23 H33 N3 O5
• Calculated formula: C23 H33 N3 O5
• SMILES: O=C1[C@H]([C@@H](C[C@@]2(ON=C(C2=N([O-])=O)C)C1)c1ccccc1)C(=O)C.[NH+](CC)(CC)CC.O=C1[C@@H]([C@H](C[C@]2(ON=C(C2=N([O-])=O)C)C1)c1ccccc1)C(=O)C.[NH+](CC)(CC)CC
• Title of publication: Triethylammonium 8-acetyl-3-methyl-9-phenyl-7-oxo-2-azaspiro[4.5]dec-2-ene-4-nitronate
• Authors of publication: Mauro F.A. Adamo; Stefano Chimichi; Donato Donati; Piero Sarti-Fantoni
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 10
• Pages of publication: o1125 - o1127
• a: 21.815 ± 0.003 Å
• b: 10.464 ± 0.002 Å
• c: 11.222 ± 0.002 Å
• α: 90°
• β: 108.55 ± 0.01°
• γ: 90°
• Cell volume: 2428.6 ± 0.7 ų
• Cell temperature: 293 ± 3 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes