Information card for entry 7129118

Structure parameters

• Formula: C34 H37 N3 O7
• Calculated formula: C34 H37 N3 O7
• SMILES: O(c1ccc2nccc([C@@H]([NH3+])[C@@H]3[NH+]4CC[C@@H](C3)[C@H](C4)C=C)c2c1)C.Oc1c(C(=O)[O-])cccc1.Oc1c(C(=O)[O-])cccc1
• Title of publication: Asymmetric cross-aldol reaction of α-keto hydrazones and α,β-unsaturated γ-keto hydrazones with trifluoromethyl ketones
• Authors of publication: Alberca, Saul; Matador, Esteban; Iglesias-Sigüenza, Javier; Retamosa, Maria de Gracia; Fernández, Rosario; Lassaletta, Jose M.; Monge, David
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 11.7573 ± 0.0007 Å
• b: 8.9712 ± 0.0005 Å
• c: 14.1527 ± 0.0008 Å
• α: 90°
• β: 98.386 ± 0.002°
• γ: 90°
• Cell volume: 1476.82 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No