Information card for entry 4032044

Structure parameters

• Formula: C25 H18 Cl N O3
• Calculated formula: C25 H18 Cl N O3
• SMILES: Clc1cc(N2C(=O)[C@@H](CC2=O)C2c3c(C(=O)c4c2cccc4)cccc3)ccc1C
• 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: 6.2818 ± 0.0011 Å
• b: 18.682 ± 0.005 Å
• c: 33.725 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3957.9 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.2976
• Residual factor for significantly intense reflections: 0.153
• Weighted residual factors for significantly intense reflections: 0.2038
• Weighted residual factors for all reflections included in the refinement: 0.2666
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No