Information card for entry 2020807

Structure parameters

• Chemical name: <i>rac</i>-<i>N</i>-[(1<i>S</i>,2<i>S</i>,3<i>R</i>)-2-Methyl-3-(5-methylfuran-2-yl)-1-phenyl-3-(propionamido)propyl]benzamide dichloromethane hemisolvate
• Formula: C25.5 H29 Cl N2 O3
• Calculated formula: C25.5 H29 Cl N2 O3
• SMILES: N(C(=O)c1ccccc1)[C@@H]([C@@H]([C@@H](NC(=O)CC)c1oc(cc1)C)C)c1ccccc1.N(C(=O)c1ccccc1)[C@H]([C@H]([C@H](NC(=O)CC)c1oc(cc1)C)C)c1ccccc1.C(Cl)Cl
• Title of publication: Synthesis and crystal structures of two structurally related kryptoracemates
• Authors of publication: Kramer, Philipp; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 7
• Pages of publication: 575 - 581
• a: 10.1501 ± 0.0011 Å
• b: 14.8556 ± 0.0015 Å
• c: 17.662 ± 0.002 Å
• α: 109.248 ± 0.008°
• β: 97.929 ± 0.009°
• γ: 91.214 ± 0.008°
• Cell volume: 2483.9 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1084
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.1815
• Weighted residual factors for all reflections included in the refinement: 0.1952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes