Information card for entry 1507952

Structure parameters

• Formula: C7 H12 Br2 N4 O
• Calculated formula: C7 H12 Br2 N4 O
• SMILES: Br[C@H]1CC[NH+]2[C@H]1[C@@H](N=N#N)[C@H](O)C2.[Br-]
• Title of publication: An efficient synthesis of loline alkaloids.
• Authors of publication: Cakmak, Mesut; Mayer, Peter; Trauner, Dirk
• Journal of publication: Nature chemistry
• Year of publication: 2011
• Journal volume: 3
• Journal issue: 7
• Pages of publication: 543 - 545
• a: 7.1086 ± 0.0002 Å
• b: 12.1687 ± 0.0005 Å
• c: 12.6313 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1092.64 ± 0.07 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: 0.0277
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0329
• Weighted residual factors for all reflections included in the refinement: 0.0333
• Goodness-of-fit parameter for all reflections included in the refinement: 0.887
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No