Information card for entry 7250045

Structure parameters

• Formula: C12 H17 N O5
• Calculated formula: C12 H17 N O5
• Title of publication: Betaine–salicylic acid cocrystal for enhanced skincare and acne treatment
• Authors of publication: Wang, Zhenyuan; Wang, Mi; Tao, Qingsheng; Li, Yufei; Wang, Hao; Zhang, Mei; Liu, Xueli; Zhang, Jiaheng
• Journal of publication: RSC Medicinal Chemistry
• Year of publication: 2025
• a: 10.2107 ± 0.0008 Å
• b: 10.7746 ± 0.0008 Å
• c: 22.5314 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2478.8 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No