Information card for entry 7159317

Structure parameters

• Formula: C16 H20 N4 O6
• Calculated formula: C16 H20 N4 O6
• SMILES: O=N(=O)c1c(N/N=C/[C@H]2[C@@H](CC[C@@H]2C)CC(=O)OC)ccc(N(=O)=O)c1
• Title of publication: From citronellal to iridoids: asymmetric synthesis of iridoids and their analogues <i>via</i> organocatalytic intramolecular Michael reactions.
• Authors of publication: Tammisetti, Raviramanujayya; Chaudhari, Prakash D.; Hong, Bor-Cherng; Chien, Su-Ying
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 20
• Pages of publication: 4200 - 4205
• a: 4.8265 ± 0.0007 Å
• b: 11.8034 ± 0.0018 Å
• c: 16.146 ± 0.002 Å
• α: 74.98 ± 0.012°
• β: 85.102 ± 0.012°
• γ: 79.447 ± 0.012°
• Cell volume: 872.7 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1726
• Residual factor for significantly intense reflections: 0.1206
• Weighted residual factors for significantly intense reflections: 0.2821
• Weighted residual factors for all reflections included in the refinement: 0.3346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.376
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No