Information card for entry 1507605

Structure parameters

• Formula: C18 H24 N6 O8 S2
• Calculated formula: C18 H24 N6 O8 S2
• SMILES: S(=O)(=O)(n1cnc(c1)/C=C(\C(=C/c1ncn(S(=O)(=O)N(C)C)c1)\C(=O)OC)C(=O)OC)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: 7.3058 ± 0.0009 Å
• b: 13.488 ± 0.0016 Å
• c: 23.95 ± 0.003 Å
• α: 90°
• β: 97.257 ± 0.002°
• γ: 90°
• Cell volume: 2341.1 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1369
• 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