Information card for entry 7062233

Structure parameters

• Common name: 1-((R)-1-(2-methoxyphenyl)-2-phenylethyl)piperidine, monohydrochloride; R-MXP; methoxyphenidine hydrochloride; methoxphenidinium chloride
• Chemical name: methoxphenidine hydrochloride, R-enantiomer
• Formula: C20 H26 Cl N O
• Calculated formula: C20 H26 Cl N O
• SMILES: [Cl-].O(C)c1ccccc1[C@H]([NH+]1CCCCC1)Cc1ccccc1
• Title of publication: A structural spectroscopic study of dissociative anaesthetic methoxphenidine
• Authors of publication: Jurásek, Bronislav; Fagan, Patrik; Dolenský, Bohumil; Paškanová, Natalie; Dobšíková, Kristýna; Raich, Ivan; Jurok, Radek; Setnička, Vladimír; Kohout, Michal; Čejka, Jan; Kuchař, Martin
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 9
• Pages of publication: 4543 - 4551
• a: 9.3989 ± 0.0004 Å
• b: 10.3835 ± 0.0004 Å
• c: 37.4316 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3653.1 ± 0.3 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 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: 0.0355
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections: 0.0894
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9839
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No