Information card for entry 1553246

Structure parameters

• Formula: C27 H37 N2 O3.5
• Calculated formula: C27 H37 N2 O3.5
• 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: 26.9572 ± 0.0008 Å
• b: 9.9991 ± 0.0003 Å
• c: 19.3387 ± 0.0005 Å
• α: 90°
• β: 100.974 ± 0.003°
• γ: 90°
• Cell volume: 5117.4 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0869
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections: 0.2142
• Weighted residual factors for significantly intense reflections: 0.1871
• Weighted residual factors for all reflections included in the refinement: 0.2134
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9954
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No