Information card for entry 4027182

Structure parameters

• Formula: C21 H19 N3 O6
• Calculated formula: C21 H19 N3 O6
• SMILES: NC1=C(C#N)[C@]23C(=O)c4c([C@]3(O1)N(CCC)C(=C2C(=O)OC)C(=O)OC)cccc4.NC1=C(C#N)[C@@]23C(=O)c4c([C@@]3(O1)N(CCC)C(=C2C(=O)OC)C(=O)OC)cccc4
• Title of publication: Synthesis of Heterocyclic [3.3.3]Propellanes via a Sequential Four-Component Reaction
• Authors of publication: Abdolali Alizadeh; Atieh Rezvanian; Long-Guan Zhu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 4385 - 4390
• a: 9.9784 ± 0.0005 Å
• b: 13.6537 ± 0.0007 Å
• c: 14.6285 ± 0.0007 Å
• α: 90°
• β: 104.214 ± 0.005°
• γ: 90°
• Cell volume: 1932 ± 0.17 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0528
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No