Information card for entry 4029804

Structure parameters

• Formula: C30 H27 Cl2 N O3
• Calculated formula: C30 H27 Cl2 N O3
• SMILES: Clc1c2c(ccc1)C1(O)[C@@H]3C(=O)N(c4c(C(C)C)cccc4C(C)C)C(=O)[C@@H]3C2c2c(Cl)cccc12
• Title of publication: C2-symmetric bisamidines: chiral Brønsted bases catalysing the Diels-Alder reaction of anthrones.
• Authors of publication: Akalay, Deniz; Dürner, Gerd; Bats, Jan W.; Göbel, Michael W
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2008
• Journal volume: 4
• Pages of publication: 28
• a: 21.483 ± 0.003 Å
• b: 21.483 ± 0.003 Å
• c: 14.924 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5964.9 ± 1.7 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 2 K
• Number of distinct elements: 5
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.182
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 0.889
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No