Information card for entry 2223490

Structure parameters

• Chemical name: 15-Hydroxyethyl-19-isopropyl-5,9-dimethyl-14,16-dioxo-15- azapentacyclo[10.5.2.0^1,10^.0^4,9^.0^13,17^]nonadec-18-ene-5-carboxylic acid
• Formula: C26 H37 N O5
• Calculated formula: C26 H37 N O5
• SMILES: N1(C(=O)[C@@H]2[C@@]34CC[C@@H]5[C@@](CCC[C@]5([C@@H]3C[C@@H]([C@@H]2C1=O)C(=C4)C(C)C)C)(C)C(=O)O)CCO
• Title of publication: 15-Hydroxyethyl-19-isopropyl-5,9-dimethyl-14,16-dioxo-15-azapentacyclo[10.5.2.0^1,10^.0^4,9^.0^13,17^]nonadec-18-ene-5-carboxylic acid
• Authors of publication: Xu, Xu; Song, Zhan-qian; Shang, Shi-bin; Wang, Hong-xiao; Rao, Xiao-ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2443
• a: 12.274 ± 0.003 Å
• b: 6.955 ± 0.0014 Å
• c: 14.445 ± 0.003 Å
• α: 90°
• β: 102.22 ± 0.03°
• γ: 90°
• Cell volume: 1205.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0936
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.1744
• Weighted residual factors for all reflections included in the refinement: 0.1887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes