Information card for entry 7158302

Structure parameters

• Formula: C24 H25 O4
• Calculated formula: C24 H26 O4
• SMILES: O(C(=O)C[C@@]1(C(=O)O[C@H](CC)C)C2c3c(C(c4c2cccc4)C1)cccc3)C
• Title of publication: Synthesis and application of methyl itaconate-anthracene adducts in configuration assignment of chiral secondary alcohols by ¹H NMR.
• Authors of publication: Rithchumpon, Puracheth; Intakaew, Neeranuth; Khamto, Nopawit; Yimklan, Saranpong; Nimmanpipug, Piyarat; Thavornyutikarn, Praput; Meepowpan, Puttinan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 41
• Pages of publication: 8955 - 8967
• a: 10.1003 ± 0.0003 Å
• b: 10.1984 ± 0.0003 Å
• c: 20.2551 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2086.42 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0834
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1803
• Weighted residual factors for all reflections included in the refinement: 0.1969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No