Information card for entry 7226656

Structure parameters

• Common name: third crystal ic18028-1
• Chemical name: 3i
• Formula: C22 H20 N4 O10
• Calculated formula: C22 H20 N4 O10
• SMILES: O=C1CC[C@]2(O)[C@]1([C@H]([C@@H](N(=O)=O)[C@@H]([C@H]2N(=O)=O)c1c(N(=O)=O)cccc1)c1c(N(=O)=O)cccc1)C
• Title of publication: Constructing Densely Functionalized Hajos–Parrish-type Ketones with Six Contiguous Stereogenic Centers and Two Quaternary Carbons in a Formal [2 + 2 + 2] Cycloaddition Cascade
• Authors of publication: Peng, Chieh-Hung; Hong, Bor-Cherng; Raja, Arun; Chang, Chun-Wei; Lee, Gene-Hsiang
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 9.3881 ± 0.0001 Å
• b: 11.607 ± 0.0002 Å
• c: 19.7468 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2151.76 ± 0.05 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.0253
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No