Information card for entry 1558828

Structure parameters

• Formula: C13 H16 N2 O3 S
• Calculated formula: C13 H16 N2 O3 S
• SMILES: c1ccccc1COC(=O)NC1(CSC1)C(=O)NC
• Title of publication: Conformation control through concurrent N‒H···S and N‒H···O=C hydrogen bonding and hyperconjugation effects
• Authors of publication: Imani, Zeynab; Mundlapati, V. Rao; Goldsztejn, Gildas; Brenner, Valerie; Gloaguen, Eric; Guillot, Régis; Baltaze, Jean-Pierre; Le Barbu-Debus, Katia; Robin, Sylvie; Zehnacker, Anne; MONS, Michel; Aitken, David J.
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 8.685 ± 0.003 Å
• b: 8.736 ± 0.004 Å
• c: 9.845 ± 0.004 Å
• α: 93.793 ± 0.012°
• β: 115.772 ± 0.009°
• γ: 100.572 ± 0.012°
• Cell volume: 652.2 ± 0.5 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No