Information card for entry 7246545

Structure parameters

• Formula: C14 H26 N2 O6 S
• Calculated formula: C14 H26 N2 O6 S
• Title of publication: Exploration and characterization of a novel cocrystal hydrate consisting of captopril, an amino acid-derived drug
• Authors of publication: Haku, Ryotaro; Takatori, Kazuhiko; Suzuki, Naoto; Ono, Makoto; Titapiwatanakun, Varin; Fukami, Toshiro
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 17
• Pages of publication: 2523 - 2533
• a: 6.6428 ± 0.0003 Å
• b: 14.1206 ± 0.0007 Å
• c: 18.279 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1714.58 ± 0.14 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 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: 0.0326
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No