Information card for entry 7155094

Structure parameters

• Common name: 4gip233a
• Chemical name: 4gip233a
• Formula: C23 H29 N3 O6
• Calculated formula: C23 H29 N3 O6
• SMILES: C1=C[C@@H]2C[C@H]1[C@H]1C(=O)N(C(=O)[C@@H]21)CC(=O)OC[C@]1(C)[C@]2(C)C(=C(C)[C@@]1(C)N(C(=O)N)O2)C.C1=C[C@H]2C[C@@H]1[C@@H]1C(=O)N(C(=O)[C@H]21)CC(=O)OC[C@@]1(C)[C@@]2(C)C(=C(C)[C@]1(C)N(C(=O)N)O2)C
• Title of publication: Investigation of the dynamic nature of 1,2-oxazines derived from peralkylcyclopentadiene and nitrosocarbonyl species.
• Authors of publication: Kensy, Victoria K.; Peterson, Gregory I.; Church, Derek C.; Yakelis, Neal A.; Boydston, Andrew J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 5617 - 5621
• a: 11.526 ± 0.005 Å
• b: 22.824 ± 0.005 Å
• c: 8.601 ± 0.005 Å
• α: 90 ± 0.005°
• β: 96.987 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2245.9 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0686
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No