Information card for entry 1515845

Structure parameters

• Formula: C14 H19 Br N4 O4
• Calculated formula: C14 H19 Br N4 O4
• SMILES: Brc1n2[C@@H]([C@H](NC(=O)c2cc1)OC)CC1=CNC(=O)N1C.OC
• 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: 10.3843 ± 0.0011 Å
• b: 10.7461 ± 0.0011 Å
• c: 14.0947 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1572.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0328
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No