Information card for entry 2019008

Structure parameters

• Chemical name: hexane-1,6-diyl bis(4-oxopentanoate)
• Formula: C16 H26 O6
• Calculated formula: C16 H26 O6
• SMILES: O=C(CCC(=O)C)OCCCCCCOC(=O)CCC(=O)C
• Title of publication: Alkyl levulinates as `green chemistry' precursors: butane-1,4-diyl bis(4-oxopentanoate) and hexane-1,6-diyl bis(4-oxopentanoate)
• Authors of publication: Gainsford, Graeme J.; Hinkley, Simon
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: 654 - 657
• a: 14.9937 ± 0.0007 Å
• b: 5.0837 ± 0.0002 Å
• c: 11.4485 ± 0.0005 Å
• α: 90°
• β: 108.11 ± 0.005°
• γ: 90°
• Cell volume: 829.41 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• 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: 0.0808
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes