Information card for entry 1542654

Structure parameters

• Formula: C17 H15 N O4
• Calculated formula: C17 H15 N O4
• SMILES: c1(ccc2ccccc2c1)[C@@H](CN(=O)=O)[C@@]1(OC(=O)C=C1)C
• Title of publication: Anti-Selective Asymmetric Nitro-Michael Reaction of Furanones: Diastereocontrol by Catalyst.
• Authors of publication: Sekikawa, Tohru; Kitaguchi, Takayuki; Kitaura, Hayato; Minami, Tatsuya; Hatanaka, Yasuo
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 4
• Pages of publication: 646 - 649
• a: 5.9263 ± 0.0002 Å
• b: 14.358 ± 0.0004 Å
• c: 17.7263 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1508.33 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0549
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No