Information card for entry 7223732

Structure parameters

• Chemical name: 1:1 cocrystal of Aripiprazole and Hydroquinone
• Formula: C29 H33 Cl2 N3 O4
• Calculated formula: C29 H33 Cl2 N3 O4
• SMILES: C1(=O)CCc2c(cc(cc2)OCCCCN2CCN(CC2)c2c(c(ccc2)Cl)Cl)N1.c1(ccc(cc1)O)O
• Title of publication: Correlating the melting point alteration with the supramolecular structure in aripiprazole drug cocrystals
• Authors of publication: Nanubolu, Jagadeesh Babu; Ravikumar, Krishnan
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 6
• Pages of publication: 1024
• a: 6.9061 ± 0.0008 Å
• b: 9.4544 ± 0.0011 Å
• c: 22.484 ± 0.003 Å
• α: 96.056 ± 0.002°
• β: 95.355 ± 0.002°
• γ: 100.696 ± 0.002°
• Cell volume: 1424.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0827
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No