Information card for entry 4032043

Structure parameters

• Formula: C28 H31 N3 O3
• Calculated formula: C28 H31 N3 O3
• SMILES: [O-]C(=O)c1ccccc1.N12C(=[NH+][C@H](c3ccccc3)CC2)N[C@H](c2ccccc2)CC1.O(CC)C(=O)C
• Title of publication: A chiral analog of the bicyclic guanidine TBD: synthesis, structure and Brønsted base catalysis.
• Authors of publication: Goldberg, Mariano; Sartakov, Denis; Bats, Jan W.; Bolte, Michael; Göbel, Michael W
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2016
• Journal volume: 12
• Pages of publication: 1870 - 1876
• a: 15.2019 ± 0.0012 Å
• b: 9.6219 ± 0.0008 Å
• c: 17.1451 ± 0.0014 Å
• α: 90°
• β: 101.007 ± 0.001°
• γ: 90°
• Cell volume: 2461.7 ± 0.3 ų
• Cell temperature: 185 ± 2 K
• Ambient diffraction temperature: 185 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1706
• Residual factor for significantly intense reflections: 0.0943
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No