Information card for entry 4507715

Structure parameters

• Formula: C23 H27 Cl2 N3 O3
• Calculated formula: C23 H27 Cl2 N3 O3
• SMILES: c1(c(c(ccc1)Cl)Cl)N1CCN(CC1)CCCCOc1ccc2ccc(=O)[nH]c2c1.O
• Title of publication: Polymorphism of Dehydro-Aripiprazole, the Active Metabolite of the Antipsychotic Drug Aripiprazole (Abilify)
• Authors of publication: Zeidan, Tarek A.; Trotta, Jacob T.; Chiarella, Renato A.; Oliveira, Mark A.; Hickey, Magali B.; Almarsson, Örn; Remenar, Julius F.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 2036
• a: 11.1026 ± 0.0014 Å
• b: 12.679 ± 0.0014 Å
• c: 16.6841 ± 0.0019 Å
• α: 90°
• β: 97.475 ± 0.008°
• γ: 90°
• Cell volume: 2328.7 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1072
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No