Information card for entry 7128998

Structure parameters

• Formula: C23 H31 N3 O5 S
• Calculated formula: C23 H31 N3 O5 S
• SMILES: S(=O)(=O)(NCC/N=C/c1cc(C(C)(C)C)cc(c1O)C(C)(C)C)c1c(N(=O)=O)cccc1
• Title of publication: Intramolecular H-bond stabilization of a primary hydroxylamine in salen-type metal complexes.
• Authors of publication: Singh, Hardeep; MacKay, Alyson; Sheibany, Nooshin; Chen, Fei; Mosser, Maëlle; Rouet, Pierre-Étienne; Rousseau, Frédéric; Askari, Mohammad S.; Ottenwaelder, Xavier
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 80
• Pages of publication: 10403 - 10406
• a: 19.5284 ± 0.001 Å
• b: 7.3377 ± 0.0004 Å
• c: 34.2044 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4901.3 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No