Information card for entry 1506764

Structure parameters

• Formula: C17 H25 N O5
• Calculated formula: C17 H25 N O5
• SMILES: C1[C@]23C(=O)O[C@H](C[C@@]2([C@H](C=C(C)C)ON=1=O)CCCOC)CC3.C1[C@@]23C(=O)O[C@@H](C[C@]2([C@@H](C=C(C)C)ON=1=O)CCCOC)CC3
• Title of publication: Intramolecular [4 + 2] cycloaddition of nitroalkenes for construction of vicinal quaternary stereocenters.
• Authors of publication: Denmark, Scott E.; Baiazitov, Ramil Y.
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 25
• Pages of publication: 5617 - 5620
• a: 10.5451 ± 0.0004 Å
• b: 14.2808 ± 0.0006 Å
• c: 10.7325 ± 0.0004 Å
• α: 90°
• β: 90.125 ± 0.002°
• γ: 90°
• Cell volume: 1616.23 ± 0.11 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 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: 0.0807
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 0.886
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No