Information card for entry 7234442

Structure parameters

• Chemical name: Brexpiprazole Catechol Co-crystal
• Formula: C31 H33 N3 O4 S
• Calculated formula: C31 H33 N3 O4 S
• Title of publication: Brexpiprazole-Catechol Cocrystal: Structure Elucidation, Excipient Compatibility and Stability
• Authors of publication: Arabiani, Mohsin Razakbhai; Bal Raju, K.; Bhunia, Surojit; Teja, Pyla Kranthi; Lodagekar, Anurag; Chavan, Rahul B.; Shastri, Nalini R.; Reddy, Chilla Malla; Shelat, Pragna; Dave, Divyang
• Journal of publication: CrystEngComm
• Year of publication: 2019
• a: 12.1386 ± 0.0006 Å
• b: 18.463 ± 0.0009 Å
• c: 13.0343 ± 0.0006 Å
• α: 90°
• β: 102.918 ± 0.005°
• γ: 90°
• Cell volume: 2847.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0912
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No