Information card for entry 7210039

Structure parameters

• Common name: Aripiprazole hydrochloride salt
• Chemical name: Aripiprazole hydrochloride salt
• Formula: C23 H28 Cl3 N3 O2
• Calculated formula: C23 H28 Cl3 N3 O2
• SMILES: C1(=O)CCc2c(cc(cc2)OCCCC[NH+]2CCN(CC2)c2c(c(ccc2)Cl)Cl)N1.[Cl-]
• Title of publication: Adaptability of aripiprazole towards forming isostructural hydrogen bonding networks in multi-component salts: a rare case of strong O‒H⋯O− ↔ weak C‒H⋯O mimicry
• Authors of publication: Nanubolu, Jagadeesh Babu; Sridhar, Balasubramanian; Ravikumar, Krishnan; Cherukuvada, Suryanarayan
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 21
• Pages of publication: 4321
• a: 10.2891 ± 0.0012 Å
• b: 28.065 ± 0.003 Å
• c: 7.9247 ± 0.0009 Å
• α: 90°
• β: 90.885 ± 0.002°
• γ: 90°
• Cell volume: 2288.1 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0756
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.142
• Weighted residual factors for all reflections included in the refinement: 0.1504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No