Information card for entry 7131093

Structure parameters

• Formula: C20 H26 F N3 O3
• Calculated formula: C20 H26 F N3 O3
• SMILES: Fc1cc(NC(=O)O[C@@H]2CC[C@@]34N(C(=O)N([C@@H]4C2)C(C)C)CCC3)ccc1.Fc1cc(NC(=O)O[C@H]2CC[C@]34N(C(=O)N([C@H]4C2)C(C)C)CCC3)ccc1
• Title of publication: Synthesis of spirocyclic 1,2-diamines by dearomatising intramolecular diamination of phenols.
• Authors of publication: Aimon, Anthony; Dow, Mark J.; Hanby, Abigail R.; Okolo, Ephraim A.; Pask, Christopher M.; Nelson, Adam; Marsden, Stephen P.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 5
• Pages of publication: 607 - 610
• a: 11.6465 ± 0.0003 Å
• b: 19.7846 ± 0.0005 Å
• c: 8.7333 ± 0.00019 Å
• α: 90°
• β: 103.566 ± 0.002°
• γ: 90°
• Cell volume: 1956.2 ± 0.08 ų
• Cell temperature: 120 ± 0.18 K
• Ambient diffraction temperature: 120 ± 0.18 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No