Information card for entry 4507714

Structure parameters

• Formula: C24 H29 Cl2 N3 O3
• Calculated formula: C24 H29 Cl2 N3 O3
• SMILES: c1(c(cccc1N1CCN(CC1)CCCCOc1ccc2ccc(=O)[nH]c2c1)Cl)Cl.OC
• 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: 8.3321 ± 0.0007 Å
• b: 10.1219 ± 0.0008 Å
• c: 15.168 ± 0.0013 Å
• α: 84.562 ± 0.005°
• β: 84.704 ± 0.005°
• γ: 68.879 ± 0.004°
• Cell volume: 1185.58 ± 0.17 ų
• Cell temperature: 253 ± 2 K
• Ambient diffraction temperature: 253 ± 2 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: 0.0427
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No