Information card for entry 2313072

Structure parameters

• Common name: Mirogabalin besylate
• Chemical name: [6-(Carboxymethyl)-3-ethylbicyclo[3.2.0]hept-2-en-6-yl]methanaminium benzenesulfonate
• Formula: C36 H50 N2 O10 S2
• Calculated formula: C36 H50 N2 O10 S2
• Title of publication: Mirogabalin, C₁₂H₁₉NO₂, and mirogabalin besylate, C₁₂H₂₀NO₂⁺·C₆H₅O₃S<sup/>.
• Authors of publication: Salazar, Jacob K.; Kaduk, James A.; Dosen, Anja; Blanton, Thomas N.
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2026
• Journal volume: 82
• Journal issue: 10
• a: 16.4631 ± 0.0003 Å
• b: 9.34335 ± 0.00005 Å
• c: 12.6601 ± 0.00018 Å
• α: 90°
• β: 102.275 ± 0.0008°
• γ: 90°
• Cell volume: 1902.86 ± 0.05 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Weighted residual factors for significantly intense reflections: 0.11708
• Goodness-of-fit parameter for all reflections: 2.653
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.46873 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No