Information card for entry 7106580

Structure parameters

• Formula: C100 H80 O10
• Calculated formula: C100 H80 O10
• SMILES: c12ccc3ccccc3c1c1c3ccccc3ccc1OCC=CCOc1ccc3ccccc3c1c1c3ccccc3ccc1OCC=CCO2.c12ccc3ccccc3c1c1c3ccccc3ccc1OCC=CCOc1ccc3ccccc3c1c1c3ccccc3ccc1OCC=CCO2.CC(=O)OCC
• Title of publication: Access to unusual polycyclic spiro enones from 2,2'-bis(allyloxy)-1,1'-binaphthyls using Grubbs' catalysts: An unprecedented one-pot RCM/Claisen sequence
• Authors of publication: Estefania Piedra; Javier Francos; Noel Nebra; Francisco J. Suarez; Josefina Diez; Victorio Cadierno
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 7866
• a: 15.3425 ± 0.0002 Å
• b: 34.4213 ± 0.0004 Å
• c: 14.4598 ± 0.0001 Å
• α: 90°
• β: 100.798 ± 0.001°
• γ: 90°
• Cell volume: 7501.14 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.1006
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.2149
• Weighted residual factors for all reflections included in the refinement: 0.2352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No