Information card for entry 7131091

Structure parameters

• Formula: C15 H19 N O5
• Calculated formula: C15 H19 N O5
• SMILES: O=C1N2[C@]3([C@@H]([C@H]1C(=O)OCC)CC(=O)C(=C3)OC)CCC2.O=C1N2[C@@]3([C@H]([C@@H]1C(=O)OCC)CC(=O)C(=C3)OC)CCC2
• 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: 10.1141 ± 0.0004 Å
• b: 7.4519 ± 0.0004 Å
• c: 18.8419 ± 0.0008 Å
• α: 90°
• β: 96.346 ± 0.004°
• γ: 90°
• Cell volume: 1411.4 ± 0.11 ų
• Cell temperature: 120 ± 0.15 K
• Ambient diffraction temperature: 120 ± 0.15 K
• Number of distinct elements: 4
• 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: 0.0652
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No