Information card for entry 1553248

Structure parameters

• Formula: C17 H17 N O3
• Calculated formula: C17 H17 N O3
• SMILES: Oc1ccc(cc1)c1ccc(cc1)C(=O)N1CCOCC1
• Title of publication: Four Step Total Synthesis of an H3Receptor Antagonist Using Only Tools Found in a Typical Teaching Laboratory
• Authors of publication: Smith, Catherine J.; Mansfield, Steven J.; Anderson, Edward A.; Burton, Jonathan W.
• Journal of publication: Journal of Chemical Education
• Year of publication: 2018
• Journal volume: 96
• Journal issue: 1
• Pages of publication: 137
• a: 9.8846 ± 0.0004 Å
• b: 9.7683 ± 0.0003 Å
• c: 15.0513 ± 0.0006 Å
• α: 90°
• β: 97.453 ± 0.004°
• γ: 90°
• Cell volume: 1441.01 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.026
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for all reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0035
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No