Information card for entry 4029624

Structure parameters

• Formula: C34 H40 N2 O8
• Calculated formula: C34 H40 N2 O8
• SMILES: C1CC=CCCN2[C@H]([C@@]3(C2=O)C(=CCO3)c2ccc(cc2)C2=CCO[C@@]32C(=O)N1[C@H]3[C@H]1COC(C)(C)O1)[C@H]1COC(C)(C)O1
• Title of publication: Three-Step Metal-Promoted Allene-Based Preparation of Bis(heterocyclic) Cyclophanes from Carbonyl Compounds.
• Authors of publication: Alcaide, Benito; Almendros, Pedro; Quirós, M Teresa; Lázaro, Carlos; Torres, M. Rosario
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 13
• Pages of publication: 6244 - 6255
• a: 8.6543 ± 0.0006 Å
• b: 12.7816 ± 0.0009 Å
• c: 29.198 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3229.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1333
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.0685
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No