Information card for entry 1555228

Structure parameters

• Formula: C6 H13 N O3
• Calculated formula: C6 H13 N O3
• Title of publication: Automated solubility and crystallization analysis of non-UV active compounds: integration of evaporative light scattering detection (ELSD) and robotic sampling
• Authors of publication: Chung, Ryan; Hein, Jason E.
• Journal of publication: Reaction Chemistry & Engineering
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 9
• Pages of publication: 1674
• a: 8.8749 ± 0.0007 Å
• b: 8.8749 ± 0.0007 Å
• c: 20.4808 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1613.1 ± 0.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0308
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No