Information card for entry 7111870

Structure parameters

• Formula: C53 H32 O
• Calculated formula: C53 H32 O
• SMILES: O=C1C(=C2[C@@]3([C@]1(C1=C(C(=C3c3cccc4cccc2c34)c2ccccc2)c2cccc3cccc1c23)c1ccccc1)c1ccccc1)c1ccccc1.O=C1C(=C2[C@]3([C@@]1(C1=C(C(=C3c3cccc4cccc2c34)c2ccccc2)c2cccc3cccc1c23)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Intriguing Diels-Alder products: chiral centres with an added twist
• Authors of publication: Colm Delaney; Sarath D. Perera; Gearoid M. O. Maille; Sylvia M. Draper
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 1599
• a: 11.797 ± 0.002 Å
• b: 17.099 ± 0.003 Å
• c: 18.309 ± 0.003 Å
• α: 72.282 ± 0.004°
• β: 89.938 ± 0.004°
• γ: 85.625 ± 0.004°
• Cell volume: 3506.8 ± 1 ų
• Cell temperature: 408 ± 2 K
• Ambient diffraction temperature: 408 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0982
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 0.821
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No