Information card for entry 7112510

Structure parameters

• Formula: C16 H17 N O5
• Calculated formula: C16 H17 N O5
• SMILES: [nH]1c(=O)c(c(c(c1)c1ccc(cc1)OC)OC)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: 11.3216 ± 0.0005 Å
• b: 7.0251 ± 0.0003 Å
• c: 18.4969 ± 0.0008 Å
• α: 90°
• β: 92.747 ± 0.003°
• γ: 90°
• Cell volume: 1469.47 ± 0.11 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1271
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for all reflections: 0.1295
• Weighted residual factors for significantly intense reflections: 0.0507
• Weighted residual factors for all reflections included in the refinement: 0.0466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0906
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No