Information card for entry 4036513

Structure parameters

• Common name: none
• Chemical name: (Z)-2-(chloromethyl)-3-(2-hydroxyphenyl)-2-propenoic acid
• Formula: C10 H9 Cl O3
• Calculated formula: C10 H9 Cl O3
• SMILES: c1(c(cccc1)/C=C(/C(=O)O)CCl)O
• Title of publication: Elucidating Latent Mechanistic Complexity in Competing Acid-Catalyzed Reactions of Salicylaldehyde-Derived Baylis-Hillman Adducts.
• Authors of publication: Olomola, Temitope O.; Klein, Rosalyn; Caira, Mino R.; Kaye, Perry T.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 1
• Pages of publication: 109 - 120
• a: 5.1208 ± 0.0004 Å
• b: 7.8498 ± 0.0008 Å
• c: 11.9863 ± 0.0012 Å
• α: 99.256 ± 0.004°
• β: 91.114 ± 0.007°
• γ: 100.217 ± 0.007°
• Cell volume: 467.43 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1025
• Residual factor for significantly intense reflections: 0.0765
• Weighted residual factors for significantly intense reflections: 0.2063
• Weighted residual factors for all reflections included in the refinement: 0.2285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No