Information card for entry 4033961

Structure parameters

• Formula: C29 H25 N3 O6
• Calculated formula: C29 H25 N3 O6
• SMILES: O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@]1([C@@H](N(c3ccc(OC)cc3)[C@@H]2C=C1)c1ccc(N(=O)=O)cc1)CO
• Title of publication: Enantio- and Diastereoselective Two-Pot Synthesis of Isoquinuclidines from Glutaraldehyde and <i>N</i>-Aryl Imines with DFT Calculations.
• Authors of publication: Ramaraju, Panduga; Pawar, Amol Prakash; Iype, Eldhose; Mir, Nisar A.; Choudhary, Sachin; Sharma, Devinder Kumar; Kant, Rajni; Kumar, Indresh
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 19
• Pages of publication: 12408 - 12419
• a: 13.0203 ± 0.0014 Å
• b: 6.0434 ± 0.0006 Å
• c: 16.2047 ± 0.0018 Å
• α: 90°
• β: 101.8 ± 0.011°
• γ: 90°
• Cell volume: 1248.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No