Information card for entry 7120847

Structure parameters

• Chemical name: tert-Butyl N-{[(4aR*,8aR*)-octahydropyrano[4,3-b]pyran-4a-yl]methyl}carbamate
• Formula: C14 H25 N O4
• Calculated formula: C14 H25 N O4
• SMILES: O1C[C@@]2([C@@H](OCCC2)CC1)CNC(=O)OC(C)(C)C.O1C[C@]2([C@H](OCCC2)CC1)CNC(=O)OC(C)(C)C
• Title of publication: Modular synthesis of thirty lead-like scaffolds suitable for CNS drug discovery
• Authors of publication: Mayol-Llinàs, Joan; Farnaby, William; Nelson, Adam
• Journal of publication: Chemical Communications
• Year of publication: 2017
• a: 11.04739 ± 0.00018 Å
• b: 12.2038 ± 0.0002 Å
• c: 10.96322 ± 0.00018 Å
• α: 90°
• β: 91.7913 ± 0.0016°
• γ: 90°
• Cell volume: 1477.34 ± 0.04 ų
• Cell temperature: 120.01 ± 0.19 K
• Ambient diffraction temperature: 120.01 ± 0.19 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No