Information card for entry 4026530

Structure parameters

• Formula: C18 H14 N4 O5
• Calculated formula: C18 H14 N4 O5
• SMILES: O1N=C(CC21N(c1c(N(=O)=O)cccc1)C(=O)N(C2=O)C)c1ccccc1
• Title of publication: Atropisomerism-Induced Facial Selectivity in Nitrile Oxide Cycloadditions with 5-Methylenehydantoins
• Authors of publication: Anna M. Said; G. Paul Savage
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 6946 - 6950
• a: 15.8125 ± 0.0006 Å
• b: 8.2142 ± 0.0002 Å
• c: 24.8634 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3229.43 ± 0.18 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No