Information card for entry 4035438

Structure parameters

• Formula: C14 H26 Br2 N2 O4
• Calculated formula: C14 H26 Br2 N2 O4
• SMILES: [Br-].[Br-].O=C(OCC)[C@H]1[NH2+]C[C@@H](C1)[C@H]1C[C@H]([NH2+]C1)C(=O)OCC
• Title of publication: Cascading Auto-oxidative Biproline Guanylations Form Optically Active Dispacamide Dimers and Permit an Eight-Step Synthesis of (-)-Ageliferin.
• Authors of publication: Ding, Hui; Roberts, Andrew G.; Chiang, Rocky; Harran, Patrick G.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 13
• Pages of publication: 7231 - 7238
• a: 5.0861 ± 0.0007 Å
• b: 25.238 ± 0.004 Å
• c: 7.1023 ± 0.0013 Å
• α: 90°
• β: 99.505 ± 0.002°
• γ: 90°
• Cell volume: 899.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.025
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0449
• Weighted residual factors for all reflections included in the refinement: 0.0454
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No