Information card for entry 1507608

Structure parameters

• Formula: C15 H25 N5 O5 S
• Calculated formula: C15 H25 N5 O5 S
• SMILES: S(=O)(=O)(n1cc(nc1)[C@H]1n2cncc2C[C@H]([C@@H]1CO)CO)N(C)C.OC.S(=O)(=O)(n1cc(nc1)[C@@H]1n2cncc2C[C@@H]([C@H]1CO)CO)N(C)C.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: 9.0406 ± 0.0014 Å
• b: 9.2323 ± 0.0014 Å
• c: 11.7807 ± 0.0017 Å
• α: 83.999 ± 0.003°
• β: 79.454 ± 0.003°
• γ: 75.926 ± 0.003°
• Cell volume: 935.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0878
• Residual factor for significantly intense reflections: 0.0832
• Weighted residual factors for significantly intense reflections: 0.2274
• Weighted residual factors for all reflections included in the refinement: 0.2342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No