Information card for entry 7238045

Structure parameters

• Common name: ectoine
• Chemical name: 1,4,5,6-tetrahydro-2-methyl-4-pyrimidine carboxylic acid
• Formula: C6 H14 N2 O4
• Calculated formula: C6 H14 N2 O4
• Title of publication: Complex transitions between dihydrate and anhydrate forms of ectoine ‒ unexpected behavior of a highly hygroscopic compatible solute in the solid state
• Authors of publication: Hützler, Wilhelm Maximilian; Mossou, Estelle; Vollrath, Ronnald; Kohagen, Miriam; El Ghrissi, Imadine; Grininger, Martin; Zaccai, Giuseppe; Smiatek, Jens; Oesterhelt, Dieter
• Journal of publication: CrystEngComm
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 2
• Pages of publication: 169 - 172
• a: 7.594 ± 0.0003 Å
• b: 8.6265 ± 0.0005 Å
• c: 13.3619 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 875.33 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 1.1698 Å
• Diffraction radiation type: neutrons
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No