Information card for entry 7111869

Structure parameters

• Formula: C70 H64 Cl2 O
• Calculated formula: C70 H64 Cl2 O
• SMILES: ClCCl.O=C1[C@]2(c3ccc(cc3)C(C)(C)C)[C@]3(c4cccc5cccc(c45)C3=C(c3ccc(cc3)C(C)(C)C)C3=C2c2cccc4cccc3c24)C(=C1c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C.ClCCl.O=C1[C@@]2(c3ccc(cc3)C(C)(C)C)[C@@]3(c4cccc5cccc(c45)C3=C(c3ccc(cc3)C(C)(C)C)C3=C2c2cccc4cccc3c24)C(=C1c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C
• 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: 14.7164 ± 0.001 Å
• b: 17.2279 ± 0.0012 Å
• c: 22.4826 ± 0.0016 Å
• α: 90°
• β: 103.12 ± 0.002°
• γ: 90°
• Cell volume: 5551.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1319
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for significantly intense reflections: 0.1877
• Weighted residual factors for all reflections included in the refinement: 0.2083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No