Information card for entry 1558827

Structure parameters

• Formula: C17 H21 N3 O4 S2
• Calculated formula: C17 H21 N3 O4 S2
• SMILES: c1ccccc1COC(=O)NC1(CSC1)C(=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: 11.823 ± 0.011 Å
• b: 14.91 ± 0.02 Å
• c: 17.77 ± 0.03 Å
• α: 66.73 ± 0.06°
• β: 84.29 ± 0.05°
• γ: 75.73 ± 0.05°
• Cell volume: 2789 ± 7 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: 0.0743
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1656
• Weighted residual factors for all reflections included in the refinement: 0.1779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No