Information card for entry 1547641

Structure parameters

• Common name: KSH-2849
• Formula: C27 H23 N O2
• Calculated formula: C27 H23 N O2
• SMILES: c12ccccc1cc1ccccc1c2/C=C/[C@H]1C[C@]1(c1ccccn1)C(=O)OCC.c12ccccc1cc1ccccc1c2/C=C/[C@@H]1C[C@@]1(c1ccccn1)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: 9.125 ± 0.0015 Å
• b: 11.0174 ± 0.0015 Å
• c: 11.6902 ± 0.0015 Å
• α: 102.952 ± 0.0014°
• β: 102.365 ± 0.0009°
• γ: 105.581 ± 0.0014°
• Cell volume: 1055.1 ± 0.3 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: 0.1116
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No