Information card for entry 4029361

Structure parameters

• Formula: C9 H16 N2 O3
• Calculated formula: C9 H16 N2 O3
• SMILES: O1C(CN(CC1CC#N)C)(CO)CO
• Title of publication: Synthesis of Reboxetine Intermediate and Carnitine Acetyltransferase Inhibitor via NBS-Induced Electrophilic Multicomponent Reaction.
• Authors of publication: Zhou, Jing; Yeung, Ying-Yeung
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 10
• Pages of publication: 4644 - 4649
• a: 9.561 ± 0.004 Å
• b: 10.152 ± 0.004 Å
• c: 21.593 ± 0.009 Å
• α: 90°
• β: 96.807 ± 0.009°
• γ: 90°
• Cell volume: 2081.1 ± 1.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0944
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No