Information card for entry 7154075

Structure parameters

• Formula: C18 H37 Cl N O4
• Calculated formula: C18 H37 Cl N O4
• SMILES: [Cl-].[NH2+]1C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1CCCCCCCCCCCC
• Title of publication: N- and C-alkylation of seven-membered iminosugars generates potent glucocerebrosidase inhibitors and F508del-CFTR correctors.
• Authors of publication: Désiré, J; Mondon, M.; Fontelle, N.; Nakagawa, S.; Hirokami, Y.; Adachi, I.; Iwaki, R.; Fleet, G. W. J.; Alonzi, D. S.; Twigg, G.; Butters, T. D.; Bertrand, J.; Cendret, V.; Becq, F.; Norez, C.; Marrot, J.; Kato, A.; Blériot, Y
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 44
• Pages of publication: 8977 - 8996
• a: 5.3932 ± 0.0008 Å
• b: 7.7138 ± 0.0011 Å
• c: 49.332 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2052.3 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.123
• Residual factor for significantly intense reflections: 0.1146
• Weighted residual factors for significantly intense reflections: 0.3128
• Weighted residual factors for all reflections included in the refinement: 0.3183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No