Information card for entry 1515846

Structure parameters

• Formula: C17 H17 Br N2 O3 S
• Calculated formula: C17 H17 Br N2 O3 S
• SMILES: Brc1n2[C@H](CC(=O)Sc3ccc(cc3)C)[C@@H](OC)NC(=O)c2cc1
• 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: 9.2556 ± 0.0009 Å
• b: 8.0917 ± 0.0008 Å
• c: 11.7613 ± 0.0012 Å
• α: 90°
• β: 91.799 ± 0.002°
• γ: 90°
• Cell volume: 880.41 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0282
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No