Information card for entry 7223977

Structure parameters

• Common name: Diltiazem L-Malate
• Formula: C26 H32 N2 O9 S
• Calculated formula: C26 H32 N2 O9 S
• SMILES: S1[C@H]([C@@H](OC(=O)C)C(=O)N(c2ccccc12)CC[NH+](C)C)c1ccc(OC)cc1.O=C([O-])[C@@H](O)CC(=O)O
• Title of publication: Crystal structures and physicochemical properties of diltiazem base and its acetylsalicylate, nicotinate andl-malate salts
• Authors of publication: Stepanovs, D.; Jure, M.; Gosteva, M.; Popelis, J.; Kiselovs, G.; Mishnev, A.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 7
• Pages of publication: 1235
• a: 5.8962 ± 0.0001 Å
• b: 9.032 ± 0.0002 Å
• c: 50.5074 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2689.75 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1467
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No