Information card for entry 2241049

Structure parameters

• Chemical name: 1-({[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yl]iminio}methyl) naphthalen-2-olate
• Formula: C15 H17 N O4
• Calculated formula: C15 H17 N O4
• SMILES: [NH+](=C\c1c([O-])ccc2c1cccc2)/C(CO)(CO)CO
• Title of publication: A new polymorph of 1-({[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminio}methyl)naphthalen-2-olate
• Authors of publication: Guo, Ailing; Zhang, Shurong; Wang, Kun; Zhu, Ruitao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 9
• Pages of publication: o686 - o687
• a: 9.354 ± 0.0008 Å
• b: 10.028 ± 0.0009 Å
• c: 29.036 ± 0.003 Å
• α: 90°
• β: 91.559 ± 0.001°
• γ: 90°
• Cell volume: 2722.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1028
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes