Information card for entry 7061070

Structure parameters

• Formula: C18 H28 Cl N
• Calculated formula: C18 H28 Cl N
• SMILES: C1(C)(C)[C@@H]2[C@@H](C)[C@@H](C[C@H]1C2)[NH2+][C@H](C)c1ccccc1.[Cl-]
• Title of publication: Enantioselective deprotometalation of alkyl ferrocenecarboxylates using bimetallic bases
• Authors of publication: Dayaker, Gandrath; Erb, William; Hedidi, Madani; Chevallier, Floris; Blot, Marielle; Gros, Philippe C.; Hilmersson, Göran; Roisnel, Thierry; Dorcet, Vincent; Bentabed-Ababsa, Ghenia; Mongin, Florence
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 48
• Pages of publication: 22579 - 22590
• a: 11.0788 ± 0.0017 Å
• b: 7.5785 ± 0.0011 Å
• c: 11.6867 ± 0.0018 Å
• α: 90°
• β: 118.618 ± 0.005°
• γ: 90°
• Cell volume: 861.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1232
• Residual factor for significantly intense reflections: 0.0835
• Weighted residual factors for significantly intense reflections: 0.1915
• Weighted residual factors for all reflections included in the refinement: 0.2176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No