Information card for entry 4515627

Structure parameters

• Formula: C21 H21 N3 O3 S
• Calculated formula: C21 H21 N3 O3 S
• SMILES: S(c1ccc(N(=O)=O)cc1)CC(C)(C)CC(=O)Nc1cccc2cccnc12
• Title of publication: Promoting Highly Diastereoselective γ-C‒H Chalcogenation of α-Amino Acids and Aliphatic Carboxylic Acids
• Authors of publication: Guin, Srimanta; Deb, Arghya; Dolui, Pravas; Chakraborty, Souvik; Singh, Vikas Kumar; Maiti, Debabrata
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 2664
• a: 6.3615 ± 0.0003 Å
• b: 10.4427 ± 0.0008 Å
• c: 15.1313 ± 0.0009 Å
• α: 85.229 ± 0.005°
• β: 87.86 ± 0.004°
• γ: 76.106 ± 0.005°
• Cell volume: 972.24 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0853
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.2087
• Weighted residual factors for all reflections included in the refinement: 0.235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No