Information card for entry 1507604

Structure parameters

• Formula: C9 H12 Br N3 O4 S
• Calculated formula: C9 H12 Br N3 O4 S
• SMILES: BrC(=C\c1ncn(S(=O)(=O)N(C)C)c1)/C(=O)OC
• Title of publication: Studies toward the Total Synthesis of Nagelamide K.
• Authors of publication: Jiang, Biao; Wang, Jue; Huang, Zuo-Gang
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 2070 - 2073
• a: 6.3794 ± 0.001 Å
• b: 9.6296 ± 0.0015 Å
• c: 10.9141 ± 0.0017 Å
• α: 90.102 ± 0.003°
• β: 101.332 ± 0.003°
• γ: 106.314 ± 0.003°
• Cell volume: 629.77 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No