Information card for entry 7226653

Structure parameters

• Common name: ic17001
• Chemical name: 3a
• Formula: C22 H22 N2 O6
• Calculated formula: C22 H22 N2 O6
• SMILES: O=C1CC[C@@]2(O)[C@@]1([C@@H]([C@H](N(=O)=O)[C@H]([C@@H]2N(=O)=O)c1ccccc1)c1ccccc1)C.O=C1CC[C@]2(O)[C@]1([C@H]([C@@H](N(=O)=O)[C@@H]([C@H]2N(=O)=O)c1ccccc1)c1ccccc1)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: 11.4563 ± 0.0007 Å
• b: 6.771 ± 0.0004 Å
• c: 25.4114 ± 0.0015 Å
• α: 90°
• β: 93.8075 ± 0.0014°
• γ: 90°
• Cell volume: 1966.8 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0758
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No