Information card for entry 8104829

Structure parameters

• Common name: dextromethorphan hydrobromide monohydrate
• Chemical name: (9<i>S</i>,13<i>S</i>,14<i>S</i>)-3-methoxy-17-methylmorphinanium bromide monohydrate
• Formula: C18 H28 Br N O2
• Calculated formula: C18 H28 Br N O2
• Title of publication: Structure redetermination of dextromethorphan hydrobromide monohydrate, C18H28BrNO2 – localization of hydrogen atoms
• Authors of publication: Muller, Kina; Hosten, Eric C.; Betz, Richard
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2021
• Journal volume: 236
• Journal issue: 2
• Pages of publication: 353 - 355
• a: 7.0417 ± 0.0004 Å
• b: 9.1635 ± 0.0005 Å
• c: 27.3371 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1763.97 ± 0.17 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0366
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0574
• Weighted residual factors for all reflections included in the refinement: 0.0596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No