Information card for entry 7213167

Structure parameters

• Chemical name: 2-(tropan-3-yl)-1-para-methoxyphenyl-1-ethanone hydrochloride
• Formula: C17 H24 Cl N O2
• Calculated formula: C17 H24 Cl N O2
• SMILES: [Cl-].O=C(CC1C[C@@H]2[NH+]([C@H](C1)CC2)C)c1ccc(OC)cc1
• Title of publication: The synthesis, conformation and antimuscarinic properties of ketone analogues of tropane esters
• Authors of publication: Tavasli, Mustafa; O’Hagan, David; Batsanov, Andrei S.; Foxon, Graham R.; Halliwell, Robert F.; Howard, Judith A. K.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 1999
• Journal issue: 23
• Pages of publication: 3455
• a: 6.341 ± 0.001 Å
• b: 11.558 ± 0.001 Å
• c: 21.415 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1569.5 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0481
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No