Information card for entry 1515841

Structure parameters

• Formula: C12 H16 Br N4 O4.5
• Calculated formula: C12 H16 Br N4 O4.5
• SMILES: Brc1n2[C@@H]3C[C@@]4(O)N(C(=O)N[C@H]4[C@@H]3NC(=O)c2cc1)C.O.O
• Title of publication: Total synthesis of all (-)-Agelastatin alkaloids.
• Authors of publication: Movassaghi, Mohammad; Siegel, Dustin S.; Han, Sunkyu
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2010
• Journal volume: 1
• Journal issue: 5
• Pages of publication: 561 - 566
• a: 13.5873 ± 0.0014 Å
• b: 6.9161 ± 0.0007 Å
• c: 15.7114 ± 0.0017 Å
• α: 90°
• β: 98.786 ± 0.002°
• γ: 90°
• Cell volume: 1459.1 ± 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: 0.0437
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No