Information card for entry 4022975

Structure parameters

• Formula: C18 H15 I O2 S
• Calculated formula: C18 H15 I O2 S
• SMILES: s1c2ccccc2c(c1)[C@@H](C)COC(=O)c1ccc(I)cc1
• Title of publication: Synthesis of α-Heteroarylpropanoic Acid via Asymmetric Hydroformylation Catalyzed by Rh(I)-(R,S)-BINAPHOS and the Subsequent Oxidation
• Authors of publication: Ryo Tanaka; Koji Nakano; Kyoko Nozaki
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 8671 - 8676
• a: 10.0589 ± 0.0019 Å
• b: 8.5302 ± 0.001 Å
• c: 10.443 ± 0.002 Å
• α: 90 ± 0.0019°
• β: 116.249 ± 0.002°
• γ: 90 ± 0.0019°
• Cell volume: 803.6 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0218
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for significantly intense reflections: 0.0533
• Weighted residual factors for all reflections included in the refinement: 0.0535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No