Information card for entry 4036453

Structure parameters

• Formula: C20 H22 N4 O5
• Calculated formula: C20 H22 N4 O5
• SMILES: [C@@H]12[C@@H]3CC=CC[C@H]([C@H]1C(=CC[C@H]2/C=N/Nc1c(cc(cc1)N(=O)=O)N(=O)=O)C)O3
• Title of publication: Medium-Ring Effects on the Endo/Exo Selectivity of the Organocatalytic Intramolecular Diels-Alder Reaction.
• Authors of publication: Hooper, Joel F.; James, Natalie C.; Bozkurt, Esra; Aviyente, Viktorya; White, Jonathan M.; Holland, Mareike C.; Gilmour, Ryan; Holmes, Andrew B.; Houk, K. N.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 24
• Pages of publication: 12058 - 12075
• a: 10.7298 ± 0.0004 Å
• b: 10.7298 ± 0.0004 Å
• c: 35.04 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4034.1 ± 0.4 ų
• Cell temperature: 130 ± 0.2 K
• Ambient diffraction temperature: 130 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 0.888
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No