Information card for entry 4088269

Structure parameters

• Formula: C18 H26 N Na O
• Calculated formula: C18 H26 N Na O
• SMILES: C([N-]\C=C(\C)CCC)(=C)c1ccccc1.[Na+].O1CCCC1
• Title of publication: The Strange Case of Sodium (S)-N-α-(Methylbenzyl)allylamide: Anion Rearrangement, Decomposition, and a Peculiar Propyl Addition
• Authors of publication: Border, Emily C.; Koutsaplis, Magdaline; Andrews, Philip C.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 3
• Pages of publication: 303
• a: 12.072 ± 0.002 Å
• b: 17.469 ± 0.004 Å
• c: 8.7466 ± 0.0017 Å
• α: 90°
• β: 109.19 ± 0.03°
• γ: 90°
• Cell volume: 1742 ± 0.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.1488
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1464
• Weighted residual factors for all reflections included in the refinement: 0.1817
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No