Information card for entry 1553065

Structure parameters

• Chemical name: (3RS, 4RS)-N-methoxy-3-chloro-4-hydroxy-2,3,4,7-tetrahydro-1H-azepine
• Formula: C7 H7 Cl N O2
• Calculated formula: C7 H12 Cl N O2
• SMILES: C1[C@@H]([C@H](C=CCN1OC)O)Cl.C1[C@H]([C@@H](C=CCN1OC)O)Cl
• Title of publication: New building blocks for iminosugars: a concise synthesis of polyhydroxylated N-alkoxypiperidines through an intramolecular azepine ring contraction
• Authors of publication: Barnes, Korry L.; Chen, Kelly; Catalano, Vincent J.; Jeffrey, Christopher S.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 5
• Pages of publication: 497
• a: 24.849 ± 0.003 Å
• b: 4.7231 ± 0.0005 Å
• c: 14.8643 ± 0.0017 Å
• α: 90°
• β: 103.467 ± 0.002°
• γ: 90°
• Cell volume: 1696.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0797
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1727
• Weighted residual factors for all reflections included in the refinement: 0.1969
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No