Information card for entry 4029623

Structure parameters

• Formula: C48 H38 Cl4 O8
• Calculated formula: C48 H38 Cl4 O8
• SMILES: c1cc(C(=C=C)[C@H](c2c(OCC=C)ccc(c2)Cl)OC(=O)COc2ccc(cc2)Cl)ccc1C(=C=C)[C@@H](c1cc(ccc1OCC=C)Cl)OC(=O)COc1ccc(cc1)Cl
• 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: 5.6255 ± 0.0017 Å
• b: 16.167 ± 0.005 Å
• c: 23.905 ± 0.008 Å
• α: 90°
• β: 93 ± 0.006°
• γ: 90°
• Cell volume: 2171.1 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.2172
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No