Information card for entry 1507606

Structure parameters

• Formula: C16 H19 N5 O6 S
• Calculated formula: C16 H19 N5 O6 S
• SMILES: S(=O)(=O)(n1cnc(c1)[C@@H]1n2c(C=C([C@H]1C(=O)OC)C(=O)OC)cnc2)N(C)C.S(=O)(=O)(n1cnc(c1)[C@H]1n2c(C=C([C@@H]1C(=O)OC)C(=O)OC)cnc2)N(C)C
• 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: 7.8606 ± 0.001 Å
• b: 8.0861 ± 0.001 Å
• c: 15.4119 ± 0.0018 Å
• α: 95.983 ± 0.002°
• β: 91.92 ± 0.002°
• γ: 107.84 ± 0.002°
• Cell volume: 925.2 ± 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: 0.0711
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1565
• Weighted residual factors for all reflections included in the refinement: 0.1647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No