Information card for entry 7131094

Structure parameters

• Formula: C13 H20 N2 O2
• Calculated formula: C13 H20 N2 O2
• SMILES: O=C1N2CCC[C@@]32[C@H](N1C(C)C)C[C@H](O)C=C3.O=C1N2CCC[C@]32[C@@H](N1C(C)C)C[C@@H](O)C=C3
• 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: 9.3232 ± 0.0002 Å
• b: 15.4039 ± 0.0003 Å
• c: 9.493 ± 0.0002 Å
• α: 90°
• β: 114.951 ± 0.003°
• γ: 90°
• Cell volume: 1236.08 ± 0.05 ų
• Cell temperature: 125.01 ± 0.1 K
• Ambient diffraction temperature: 125.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No