Information card for entry 7213399

Structure parameters

• Common name: CSF93/Spivey/AN-Wafers/4999/12-3-99.
• Formula: C23 H24 N2 O2
• Calculated formula: C23 H24 N2 O2
• SMILES: O(C[C@H]1N([C@@H](CC1)COc1ccccc1)c1ccncc1)c1ccccc1
• Title of publication: Synthesis of C2-symmetric analogues of 4-(pyrrolidino)pyridine: new chiral nucleophilic catalysts
• Authors of publication: Spivey, Alan C.; Maddaford, Adrian; Fekner, Tomasz; Redgrave, Alison J.; Frampton, Christopher S.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 20
• Pages of publication: 3460
• a: 5.3697 ± 0.0003 Å
• b: 16.3416 ± 0.0014 Å
• c: 21.7265 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1906.5 ± 0.3 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 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: 0.0338
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No