Information card for entry 7050382

Structure parameters

• Formula: C7 H15 N O2 S
• Calculated formula: C7 H15 N O2 S
• SMILES: S(=O)(=O)(C)C=C(NC(C)C)C
• Title of publication: Hydrogen bonds in “push-pull” enamines
• Authors of publication: Lech Kozerski; Brunon Kwiecień; Robert Kawęcki; Zofia Urbańczyk-Lipkowska; Wojciech Bocian; Elżbieta Bednarek; Jerzy Sitkowski; Jan Maurin; Leszek Pazderski; Poul E. Hansen
• Journal of publication: New J. Chem.
• Year of publication: 2004
• Journal volume: 28
• Journal issue: 12
• Pages of publication: 1562 - 1567
• a: 5.3858 ± 0.0003 Å
• b: 13.3905 ± 0.0009 Å
• c: 13.4835 ± 0.0006 Å
• α: 90°
• β: 96.434 ± 0.009°
• γ: 90°
• Cell volume: 966.29 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0643
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No