Information card for entry 2236498

Structure parameters

• Chemical name: (2<i>E</i>,4<i>R</i>,5<i>R</i>,6<i>S</i>)-2-(4,5,6-Trihydroxycyclohex-2-en-1- ylidene)acetonitrile
• Formula: C8 H9 N O3
• Calculated formula: C8 H9 N O3
• SMILES: C\1(=C\C#N)[C@@H]([C@@H]([C@@H](C=C1)O)O)O
• Title of publication: (2<i>E</i>,4<i>R</i>,5<i>R</i>,6<i>S</i>)-2-(4,5,6-Trihydroxycyclohex-2-en-1-ylidene)acetonitrile
• Authors of publication: Guedem, Alphonsine N.; Sandjo, Louis P.; Opatz, Till; Schollmeyer, Dieter; Ngadjui, Bonaventure T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2737
• a: 4.8159 ± 0.0005 Å
• b: 10.2482 ± 0.0005 Å
• c: 8.3573 ± 0.0009 Å
• α: 90°
• β: 102.842 ± 0.004°
• γ: 90°
• Cell volume: 402.15 ± 0.06 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0258
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes