Information card for entry 7247856

Structure parameters

• Formula: C13 H15 N O
• Calculated formula: C13 H15 N O
• SMILES: O=C(c1c(n2ccccc2c1C)C)CC
• Title of publication: Weak-coordination-auxiliary aminocatalysis enables directed [3 + 2] cyclization for 2-acylindolizines
• Authors of publication: Zeng, Kui; Pandit, Neeraj Kumar; Oliveira, João C. A.; Dechert, Sebastian; Ackermann, Lutz; Zhang, Kai
• Journal of publication: Green Chemistry
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 9
• Pages of publication: 5253 - 5259
• a: 7.519 ± 0.0013 Å
• b: 12.05 ± 0.002 Å
• c: 11.678 ± 0.002 Å
• α: 90°
• β: 100.317 ± 0.006°
• γ: 90°
• Cell volume: 1041 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0863
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No