Information card for entry 7242282

Structure parameters

• Formula: C24 H31 N3 O8
• Calculated formula: C24 H31 N3 O8
• SMILES: [NH+](CC(c1ccc(OC)cc1)C1(O)CCCCC1)(C)C.N(=O)(=O)c1cc(cc(N(=O)=O)c1)C(=O)[O-]
• Title of publication: Salt or/and cocrystal? The case of the antidepressant drug venlafaxine
• Authors of publication: Yu, Hongmei; Zhang, Yong; Zhang, Baoxi; Wang, Ying; Zhang, Li; Zhang, Hailu; Gong, Ningbo; Lu, Yang; Du, Guanhua
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 14
• Pages of publication: 2665 - 2672
• a: 8.3259 ± 0.0002 Å
• b: 12.0387 ± 0.0003 Å
• c: 12.3941 ± 0.0003 Å
• α: 83.826 ± 0.002°
• β: 85.681 ± 0.002°
• γ: 83.373 ± 0.002°
• Cell volume: 1224.35 ± 0.05 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No