Information card for entry 7155403

Structure parameters

• Formula: C16 H10 Cl2 N2 O2
• Calculated formula: C16 H10 Cl2 N2 O2
• SMILES: c1(ccc2c(c1)C(=O)N1c3ccc(cc3C(=O)N2CC1)Cl)Cl
• Title of publication: Twisting the ethano-Tröger's base: the bisamide.
• Authors of publication: Pereira, Raul; Pfeifer, Lukas; Fournier, Jean; Gouverneur, Véronique; Cvengroš, Ján
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 628 - 633
• a: 13.5987 ± 0.0002 Å
• b: 7.2344 ± 0.0001 Å
• c: 13.7418 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1351.9 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for all reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0054
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No