Information card for entry 7150686

Structure parameters

• Formula: C25 H24 Cl2 N2 O
• Calculated formula: C25 H24 Cl2 N2 O
• SMILES: Clc1ccc(CN(C[C@@H]2[C@](C2)(C(=O)N)c2ccccc2)Cc2ccc(Cl)cc2)cc1.Clc1ccc(CN(C[C@H]2[C@@](C2)(C(=O)N)c2ccccc2)Cc2ccc(Cl)cc2)cc1
• Title of publication: A new approach towards 1-phenyl and 1-benzyl substituted 2-(aminomethyl)cyclopropanecarboxamides as novel derivatives of the antidepressant Milnacipran
• Authors of publication: Vervisch, Karel; D'hooghe, Matthias; Törnroos, Karl W.; De Kimpe, Norbert
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 16
• Pages of publication: 3271 - 3279
• a: 17.91 ± 0.015 Å
• b: 6.296 ± 0.005 Å
• c: 19.948 ± 0.016 Å
• α: 90°
• β: 90.4 ± 0.03°
• γ: 90°
• Cell volume: 2249 ± 3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No