Information card for entry 7155841

Structure parameters

• Chemical name: (Z)-3-iodobut-2-enoic acid
• Formula: C4 H5 I O2
• Calculated formula: C4 H5 I O2
• SMILES: C(=O)(/C=C(C)\I)O
• Title of publication: 7-Step total synthesis of (+)-EBC-329: Photoisomerisation reveals new seco-casbane family member
• Authors of publication: Vanden Berg, Timothy J.; Pinkerton, David M.; Williams, Craig M.
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 7.1646 ± 0.0006 Å
• b: 5.8851 ± 0.0004 Å
• c: 14.5753 ± 0.0014 Å
• α: 90°
• β: 93.051 ± 0.009°
• γ: 90°
• Cell volume: 613.69 ± 0.09 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 4
• 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: 0.0782
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No