Information card for entry 4036455

Structure parameters

• Formula: C22 H24 N2 O7
• Calculated formula: C22 H24 N2 O7
• SMILES: [C@@H]12CC=CCC[C@@H]([C@@H]3[C@@H]1C(=CC[C@H]3COC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)C)O2
• 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: 5.8916 ± 0.0002 Å
• b: 9.3511 ± 0.0003 Å
• c: 37.0887 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2043.33 ± 0.11 ų
• Cell temperature: 130 ± 0.1 K
• Ambient diffraction temperature: 130 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0809
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No