Information card for entry 4027181

Structure parameters

• Formula: C21 H19 N3 O4
• Calculated formula: C21 H19 N3 O4
• SMILES: O1C(=C([C@]23C(=O)c4c([C@@]13N(C(=C2C(=O)OC)C)/C=C/CC)cccc4)C#N)N.O1C(=C([C@@]23C(=O)c4c([C@]13N(C(=C2C(=O)OC)C)/C=C/CC)cccc4)C#N)N
• 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: 9.6045 ± 0.0005 Å
• b: 17.108 ± 0.0007 Å
• c: 11.7885 ± 0.0005 Å
• α: 90°
• β: 97.614 ± 0.004°
• γ: 90°
• Cell volume: 1919.93 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1026
• Residual factor for significantly intense reflections: 0.0784
• Weighted residual factors for significantly intense reflections: 0.224
• Weighted residual factors for all reflections included in the refinement: 0.2532
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No