Information card for entry 7103536

Structure parameters

• Common name: (3R,4R)-3-(4-methylpentanoyl)-4-(nitromethyl)dihydrofuran- 2(3H)-one
• Chemical name: (3R,4R)-3-(4-methylpentanoyl)-4-(nitromethyl)dihydrofuran-2(3H)-one
• Formula: C11 H17 N O5
• Calculated formula: C11 H17 N O5
• SMILES: O=N(=O)C[C@@H]1[C@@H](C(=O)CCC(C)C)C(=O)OC1
• Title of publication: A modular and organocatalytic approach to gamma-butyrolactone autoregulators from Streptomycetes.
• Authors of publication: Elsner, Petteri; Jiang, Hao; Nielsen, Johanne B; Pasi, Filippo; Jørgensen, Karl Anker
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 44
• Pages of publication: 5827 - 5829
• a: 5.6073 ± 0.0006 Å
• b: 10.3774 ± 0.0011 Å
• c: 20.89 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1215.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No