Information card for entry 4516055

Structure parameters

• Formula: C14 H21 N O5
• Calculated formula: C14 H21 N O5
• SMILES: O[C@]12C=CC(OC)(OC)[C@@H](NC3=C2C(=O)CCC3)C1.O.O[C@@]12C=CC(OC)(OC)[C@H](NC3=C2C(=O)CCC3)C1.O
• Title of publication: Site-Selective Reaction of Enaminones and Enamine Esters for the Synthesis of Novel Diverse Morphan Derivatives.
• Authors of publication: Hu, Xing-Mei; Zhou, Bei; Yang, Chang-Long; Lin, Jun; Yan, Sheng-Jiao
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 6
• Pages of publication: 5994 - 6005
• a: 10.275 ± 0.002 Å
• b: 9.5886 ± 0.0018 Å
• c: 14.718 ± 0.003 Å
• α: 90°
• β: 97.405 ± 0.003°
• γ: 90°
• Cell volume: 1438 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No