Information card for entry 1506344

Structure parameters

• Formula: C19 H29 N O5
• Calculated formula: C19 H29 N O5
• SMILES: O1[C@]2(CC[C@](C1=O)(C)C2(C)C)C(=O)O[C@H]1C[C@H]2N([C@H]([C@H](OC)C2)C1)C
• Title of publication: Synthesis and pharmacology of 6-substituted benztropines: discovery of novel dopamine uptake inhibitors possessing low binding affinity to the dopamine transporter.
• Authors of publication: Simoni, Daniele; Rossi, Marcello; Bertolasi, Valerio; Roberti, Marinella; Pizzirani, Daniela; Rondanin, Riccardo; Baruchello, Riccardo; Invidiata, Francesco Paolo; Tolomeo, Manlio; Grimaudo, Stefania; Merighi, Stefania; Varani, Katia; Gessi, Stefania; Borea, Pier Andrea; Marino, Silvia; Cavallini, Sabrina; Bianchi, Clementina; Siniscalchi, Anna
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2005
• Journal volume: 48
• Journal issue: 9
• Pages of publication: 3337 - 3343
• a: 6.866 ± 0.001 Å
• b: 19.559 ± 0.001 Å
• c: 7.04 ± 0.001 Å
• α: 90°
• β: 97.132 ± 0.002°
• γ: 90°
• Cell volume: 938.1 ± 0.2 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1719
• Weighted residual factors for all reflections included in the refinement: 0.1913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No