Information card for entry 4037066

Structure parameters

• Formula: C22 H17 N O
• Calculated formula: C22 H17 N O
• SMILES: N1(C(=O)/C(=C\c2ccccc2)C1c1ccccc1)c1ccccc1
• Title of publication: Stereoselective Synthesis of Ezetimibe via Cross-Metathesis of Homoallylalcohols and α-Methylidene-β-Lactams.
• Authors of publication: Humpl, Marek; Tauchman, Jiří; Topolovčan, Nikola; Kretschmer, Jan; Hessler, Filip; Císařová, Ivana; Kotora, Martin; Veselý, Jan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 17
• Pages of publication: 7692 - 7699
• a: 6.1702 ± 0.0004 Å
• b: 15.1497 ± 0.001 Å
• c: 17.1805 ± 0.0012 Å
• α: 90°
• β: 91.704 ± 0.003°
• γ: 90°
• Cell volume: 1605.27 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0665
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No