Information card for entry 8105709

Structure parameters

• Chemical name: (E)-2-((3-bromobenzylidene)amino)-2-(hydroxymethyl)propane-1,3-diol hydrate
• Formula: C11 H16 Br N O5
• Calculated formula: C11 H16 Br N O5
• Title of publication: The crystal structure of (Z)-4-bromo-6-(((1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl)amino)methylene)cyclohexa-2,4-dien-1-one monohydrate, C11H16BrNO5
• Authors of publication: Qin, Hai-Bo; Liu, Ke-Xiang; Fan, Xu; Li, Zhong-Yan; Yuan, Lin
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 3
• Pages of publication: 407 - 408
• a: 15.164 ± 0.007 Å
• b: 11.798 ± 0.005 Å
• c: 7.359 ± 0.003 Å
• α: 90°
• β: 90.792 ± 0.005°
• γ: 90°
• Cell volume: 1316.4 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• 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: 0.0446
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No