Information card for entry 1544145

Structure parameters

• Common name: <i>RS</i>-Efonidipine acetone hemisolvate
• Chemical name: <i>RS</i>-2-(Phenyl-(phenylmethyl)amino)ethyl 5-(5,5-dimethyl-2-oxo-1,3-dioxa-2λ5-phosphacyclohex-2-yl)-2,6-dimethyl-4-(3-\ nitrophenyl)-1,4-dihydropyridine-3-carboxylate acetone hemisolvate
• Formula: C35.5 H41 N3 O7.5 P
• Calculated formula: C35.5 H41 N3 O7.5 P
• SMILES: C1C(COP(=O)(C2=C(C)NC(=C(C2c2cc(ccc2)N(=O)=O)C(=O)OCCN(c2ccccc2)Cc2ccccc2)C)O1)(C)C.C(=O)(C)C
• Title of publication: (<i>RS</i>)-Efonidipine acetone hemisolvate
• Authors of publication: Liu, Yu-Heng; Li, Zhan-Jun; Li, Wen
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 9
• Pages of publication: x161432
• a: 13.9972 ± 0.0006 Å
• b: 17.2985 ± 0.0004 Å
• c: 18.4787 ± 0.0006 Å
• α: 63.725 ± 0.003°
• β: 68.593 ± 0.003°
• γ: 67.115 ± 0.004°
• Cell volume: 3594.1 ± 0.2 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: 0.0686
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1883
• Weighted residual factors for all reflections included in the refinement: 0.1964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes