Information card for entry 1558829

Structure parameters

• Formula: C21 H26 N4 O5 S3
• Calculated formula: C21 H26 N4 O5 S3
• SMILES: c1ccccc1COC(=O)NC1(CSC1)C(=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: 9.3649 ± 0.0006 Å
• b: 16.1291 ± 0.0011 Å
• c: 15.8386 ± 0.0008 Å
• α: 90°
• β: 103.398 ± 0.002°
• γ: 90°
• Cell volume: 2327.3 ± 0.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0708
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No