Information card for entry 1502737

Structure parameters

• Formula: C24 H25 N O3
• Calculated formula: C24 H25 N O3
• SMILES: C([C@H](C(C)C)/[NH+]=C/c1c([O-])c(O)ccc1)(O)(c1ccccc1)c1ccccc1
• Title of publication: Solid state NMR spectroscopy as a precise tool for assigning the tautomeric form and proton position in the intramolecular bridges of o-hydroxy Schiff bases.
• Authors of publication: Jaworska, Magdalena; Hrynczyszyn, Paweł B; Wełniak, Mirosław; Wojtczak, Andrzej; Nowicka, Katarzyna; Krasiński, Grzegorz; Kassassir, Hassan; Ciesielski, Włodzimierz; Potrzebowski, Marek J.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2010
• Journal volume: 114
• Journal issue: 47
• Pages of publication: 12522 - 12530
• a: 11.414 ± 0.002 Å
• b: 8.499 ± 0.002 Å
• c: 11.529 ± 0.002 Å
• α: 90°
• β: 115.28 ± 0.03°
• γ: 90°
• Cell volume: 1011.3 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1093
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No