Information card for entry 4514633

Structure parameters

• Formula: C15 H17 N3 O4 S
• Calculated formula: C15 H17 N3 O4 S
• SMILES: S(=O)(=O)(Nc1onc(c1C)C)c1ccc(NC(=O)CC=C)cc1
• Title of publication: Alkene Synthesis by Photocatalytic Chemoenzymatically Compatible Dehydrodecarboxylation of Carboxylic Acids and Biomass
• Authors of publication: Nguyen, Vu T.; Nguyen, Viet D.; Haug, Graham C.; Dang, Hang T.; Jin, Shengfei; Li, Zhiliang; Flores-Hansen, Carsten; Benavides, Brenda S.; Arman, Hadi D.; Larionov, Oleg V.
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 10
• Pages of publication: 9485
• a: 13.3181 ± 0.0012 Å
• b: 6.9639 ± 0.0004 Å
• c: 17.0635 ± 0.0015 Å
• α: 90°
• β: 90.091 ± 0.008°
• γ: 90°
• Cell volume: 1582.6 ± 0.2 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 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: 0.0978
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No