Information card for entry 4029805

Structure parameters

• Formula: C30 H29 N O3
• Calculated formula: C30 H29 N O3
• SMILES: O=C1N(C(=O)[C@H]2[C@@H]1C1(c3c(C2c2c1cccc2)cccc3)O)c1c(cccc1C(C)C)C(C)C
• 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: 11.2325 ± 0.0018 Å
• b: 13.594 ± 0.003 Å
• c: 15.866 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2422.7 ± 0.9 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1409
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No