Information card for entry 7223976

Structure parameters

• Common name: Diltiazem nicotinate
• Formula: C28 H31 N3 O6 S
• Calculated formula: C28 H31 N3 O6 S
• SMILES: S1[C@H]([C@@H](OC(=O)C)C(=O)N(c2ccccc12)CC[NH+](C)C)c1ccc(OC)cc1.[O-]C(=O)c1cnccc1
• 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: 8.7897 ± 0.0002 Å
• b: 6.1726 ± 0.0001 Å
• c: 25.1531 ± 0.0007 Å
• α: 90°
• β: 91.5255 ± 0.0011°
• γ: 90°
• Cell volume: 1364.21 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.115
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No