Information card for entry 1507609

Structure parameters

• Formula: C28 H41 Br4 N9 O8 S
• Calculated formula: C28 H41 Br4 N9 O8 S
• SMILES: Brc1[nH]c(cc1Br)C(=O)NC[C@H]1[C@@H](n2cncc2C[C@@H]1CNC(=O)c1[nH]c(Br)c(Br)c1)c1ncn(S(=O)(=O)N(C)C)c1.CO.CO.CO.CO.Brc1[nH]c(cc1Br)C(=O)NC[C@@H]1[C@H](n2cncc2C[C@H]1CNC(=O)c1[nH]c(Br)c(Br)c1)c1ncn(S(=O)(=O)N(C)C)c1.CO.CO.CO.CO
• 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: 12.692 ± 0.003 Å
• b: 13.102 ± 0.003 Å
• c: 13.702 ± 0.003 Å
• α: 110.343 ± 0.003°
• β: 95.797 ± 0.004°
• γ: 110.49 ± 0.003°
• Cell volume: 1935.8 ± 0.8 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.1024
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.2008
• Weighted residual factors for all reflections included in the refinement: 0.2408
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No