Information card for entry 4036973

Structure parameters

• Formula: C12 H16 I N O
• Calculated formula: C12 H16 I N O
• SMILES: I[C@H]1CN(CC[C@H]1O)Cc1ccccc1.I[C@@H]1CN(CC[C@@H]1O)Cc1ccccc1
• Title of publication: Asymmetric Syntheses of (-)-ADMJ and (+)-ADANJ: 2-Deoxy-2-amino Analogues of (-)-1-Deoxymannojirimycin and (+)-1-Deoxyallonojirimycin.
• Authors of publication: Davies, Stephen G.; Figuccia, Aude L. A.; Fletcher Paul, Ai M.; Roberts, M.; Thomson, James E.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 15
• Pages of publication: 6481 - 6495
• a: 9.9626 ± 0.0002 Å
• b: 14.5776 ± 0.0004 Å
• c: 17.0821 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2480.85 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P c 21 n
• Hall space group symbol: P -2n -2ac
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for all reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.0618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No