Information card for entry 8106716

Structure parameters

• Formula: C15 H24 N2 O4
• Calculated formula: C15 H24 N2 O4
• SMILES: [O-]c1c(/C=[NH+]/C(CO)(CO)CO)ccc(c1)N(CC)CC
• Title of publication: Crystal structure of (E)-5-(diethylamino)-2-(((1,1,2-trihydroxyethyl)iminio)methyl)phenolate, C15H24N2O4
• Authors of publication: Yuan, Lin; Li, Zhong-Yan; Yuan, Xian-You; Zhang, Min
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 6
• Pages of publication: 905 - 907
• a: 18.528 ± 0.006 Å
• b: 8.123 ± 0.002 Å
• c: 20.797 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3130 ± 1.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No