Information card for entry 1546908

Structure parameters

• Formula: C15 H16 Cl N O
• Calculated formula: C15 H16 Cl N O
• SMILES: Clc1ccc2n(c3c(c2c1)C[C@@H](C3=O)C(C)C)C
• Title of publication: Enantioselective Nazarov cyclization of indole enones cooperatively catalyzed by Lewis acids and chiral Brønsted acids
• Authors of publication: Wang, Guo-Peng; Chen, Meng-Qing; Zhu, Shou-Fei; Zhou, Qi-Lin
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 8.6226 ± 0.0012 Å
• b: 13.6329 ± 0.0018 Å
• c: 22.798 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2679.9 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.0272
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No