Information card for entry 1515876

Structure parameters

• Formula: C12 H23 N O4
• Calculated formula: C12 H23 N O4
• SMILES: O=C(N[C@]1(CO[C@@](OO)(C1)CCCCC)C)C.O=C(N[C@@]1(CO[C@](OO)(C1)CCCCC)C)C
• Title of publication: Synthesis and Reactivity of 1,2-Dioxolanes from β,γ-Epoxy Ketones.
• Authors of publication: Kandur, Wynne V.; Richert, Kathleen J.; Rieder, Curtis J.; Thomas, Andrew M.; Hu, Chunhua; Ziller, Joseph W.; Woerpel, K. A.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 10
• Pages of publication: 2650 - 2653
• a: 13.3403 ± 0.0012 Å
• b: 36.423 ± 0.003 Å
• c: 8.3934 ± 0.0008 Å
• α: 90°
• β: 97.753 ± 0.0012°
• γ: 90°
• Cell volume: 4041 ± 0.6 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 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: 0.0898
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No