Information card for entry 7112508

Structure parameters

• Formula: C20 H24 N2 O6
• Calculated formula: C20 H24 N2 O6
• SMILES: C(C)(C)(C)OC(=O)Nc1ccc(cc1)c1c[nH]c(=O)c(c1OC)C(=O)OCC
• Title of publication: Truncated militarinone fragments identified by total chemical synthesis induce neurite outgrowth
• Authors of publication: Schmid, Fabian; Jessen, Henning J.; Burch, Patrick; Gademann, Karl
• Journal of publication: MedChemComm
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 135
• a: 12.3996 ± 0.0003 Å
• b: 8.7715 ± 0.0002 Å
• c: 18.6699 ± 0.0004 Å
• α: 90°
• β: 104.088 ± 0.001°
• γ: 90°
• Cell volume: 1969.52 ± 0.08 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• 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: 0.0841
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections: 0.1019
• Weighted residual factors for significantly intense reflections: 0.0459
• Weighted residual factors for all reflections included in the refinement: 0.0438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0758
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No