Information card for entry 1547640

Structure parameters

• Common name: KSH-2428
• Formula: C22 H21 N O4
• Calculated formula: C22 H21 N O4
• SMILES: c1cccc2c(cc(/C=C/c3ccc(cc3)C(=O)OCC)n12)C(=O)OCC
• Title of publication: One-Pot Synthesis of Indolizines via Sequential Rhodium-Catalyzed [2 + 1]-Cyclopropanation, Palladium-Catalyzed Ring Expansion, and Oxidation Reactions from Pyridotriazoles and 1,3-Dienes.
• Authors of publication: Kim, Hyunseok; Kim, Sanghyuck; Kim, Jiyeon; Son, Jeong-Yu; Baek, Yonghyeon; Um, Kyusik; Lee, Phil Ho
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 20
• Pages of publication: 5677 - 5680
• a: 6.8929 ± 0.0003 Å
• b: 7.6318 ± 0.0003 Å
• c: 19.0999 ± 0.0009 Å
• α: 100.04 ± 0.002°
• β: 92.095 ± 0.002°
• γ: 110.687 ± 0.002°
• Cell volume: 920.31 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0822
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1559
• Weighted residual factors for all reflections included in the refinement: 0.178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No