Information card for entry 1515842

Structure parameters

• Formula: C12 H12 Br2 N4 O3
• Calculated formula: C12 H12 Br2 N4 O3
• SMILES: Brc1c(n2c(c1)C(=O)N[C@@H]1[C@H]2C[C@@]2(O)N(C(=O)N[C@@H]12)C)Br
• 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: 6.7838 ± 0.0007 Å
• b: 8.118 ± 0.0009 Å
• c: 12.9579 ± 0.0014 Å
• α: 90°
• β: 100.117 ± 0.002°
• γ: 90°
• Cell volume: 702.51 ± 0.13 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: 0.0243
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0488
• Weighted residual factors for all reflections included in the refinement: 0.0491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No