Information card for entry 7250210

Structure parameters

• Formula: C29 H34 N6 O7 S
• Calculated formula: C29 H34 N6 O7 S
• Title of publication: New salt-solvates of Mirabegron: a combined experimental and computational study
• Authors of publication: Prohens, Rafel; Barbas, Rafael; Barceló-Oliver, Miquel; Frontera, Antonio
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 17
• Pages of publication: 2720 - 2728
• a: 10.6139 ± 0.0006 Å
• b: 13.0164 ± 0.0011 Å
• c: 13.2023 ± 0.0008 Å
• α: 111.948 ± 0.003°
• β: 95.785 ± 0.002°
• γ: 114.007 ± 0.002°
• Cell volume: 1475 ± 0.18 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.0881
• Weighted residual factors for significantly intense reflections: 0.1976
• Weighted residual factors for all reflections included in the refinement: 0.2
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No