Information card for entry 1571675

Structure parameters

• Formula: C22 H27 N5 O4 S
• Calculated formula: C22 H27 N5 O4 S
• SMILES: S(=O)(=O)([O-])c1ccc(C)cc1.[nH]1ccc2c1nc[nH+]c2N[C@@H]1CC[C@@H](N(C1)C(=O)C=C)C
• Title of publication: Organic NMR crystallography: enabling progress for applications to pharmaceuticals and plant cell walls.
• Authors of publication: Rehman, Zainab; Lubay, Jairah; Franks, W. Trent; Bartók, Albert P; Corlett, Emily K.; Nguyen, Bao; Scrivens, Garry; Samas, Brian M.; Frericks-Schmidt, Heather; Brown, Steven P.
• Journal of publication: Faraday discussions
• Year of publication: 2025
• Journal volume: 255
• Journal issue: 0
• Pages of publication: 222 - 243
• a: 9.189 ± 0.0004 Å
• b: 12.6757 ± 0.0006 Å
• c: 10.9694 ± 0.0005 Å
• α: 90°
• β: 114.013 ± 0.002°
• γ: 90°
• Cell volume: 1167.1 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0225
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0556
• Weighted residual factors for all reflections included in the refinement: 0.0561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No