Information card for entry 2005030

Structure parameters

• Formula: C14 H23 N O3
• Calculated formula: C14 H23 N O3
• SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C)[C@]1(C)ON=C(C1)C.C[C@H]1CC[C@@H]([C@H](C1)OC(=O)C)[C@@]1(C)ON=C(C1)C
• Title of publication: A Key Intermediate in the Synthesis of (+)-Hernandulcin
• Authors of publication: Zukerman-Schpector, J.; Caracelli, I.; de Oliveira, S. Ma.; Faria de Medeiros, E.; Brocksom, T. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 6
• Pages of publication: 1579 - 1581
• a: 10.538 ± 0.001 Å
• b: 8.895 ± 0.001 Å
• c: 16.031 ± 0.001 Å
• α: 90°
• β: 102.742 ± 0.009°
• γ: 90°
• Cell volume: 1465.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1881
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for all reflections: 0.1715
• Weighted residual factors for significantly intense reflections: 0.1048
• Goodness-of-fit parameter for all reflections: 1.127
• Goodness-of-fit parameter for significantly intense reflections: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No