Information card for entry 2018694

Structure parameters

• Common name: Felodipine‒diazabicyclo[2.2.2]octane‒water (1/1/1)
• Chemical name: Ethyl methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate‒ diazabicyclo[2.2.2]octane‒water (1/1/1)
• Formula: C24 H33 Cl2 N3 O5
• Calculated formula: C24 H33 Cl2 N3 O5
• SMILES: Clc1cccc(C2C(=C(NC(=C2C(=O)OC)C)C)C(=O)OCC)c1Cl.N12CCN(CC1)CC2.O
• Title of publication: Felodipine‒diazabicyclo[2.2.2]octane‒water (1/1/1)
• Authors of publication: Solanko, Katarzyna A.; Surov, Artem O.; Perlovich, German L.; Bauer-Brandl, Annette; Bond, Andrew D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o456 - o458
• a: 11.3003 ± 0.0003 Å
• b: 13.2721 ± 0.0003 Å
• c: 17.2019 ± 0.0004 Å
• α: 90°
• β: 95.398 ± 0.002°
• γ: 90°
• Cell volume: 2568.48 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes