Information card for entry 1507607

Structure parameters

• Formula: C14 H21 N5 O5 S
• Calculated formula: C14 H21 N5 O5 S
• SMILES: S(=O)(=O)(n1cnc(c1)[C@@H]1n2c(C=C([C@H]1CO)CO)cnc2)N(C)C.O.S(=O)(=O)(n1cnc(c1)[C@H]1n2c(C=C([C@@H]1CO)CO)cnc2)N(C)C.O
• 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: 12.401 ± 0.002 Å
• b: 12.639 ± 0.002 Å
• c: 12.675 ± 0.002 Å
• α: 90°
• β: 118.977 ± 0.003°
• γ: 90°
• Cell volume: 1737.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No