Information card for entry 1515270

Structure parameters

• Formula: C24 H25 Br N2 O
• Calculated formula: C24 H25 Br N2 O
• SMILES: Brc1ccc(cc1)CN1CC[C@]2(N=C(C=C2)c2ccc(OC)cc2)[C@H](C1)C=C
• Title of publication: Asymmetric dearomatization of pyrroles via Ir-catalyzed allylic substitution reaction: enantioselective synthesis of spiro-2H-pyrroles
• Authors of publication: Zhuo, Chun-Xiang; Liu, Wen-Bo; Wu, Qing-Feng; You, Shu-Li
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 1
• Pages of publication: 205
• a: 7.4734 ± 0.0019 Å
• b: 46.036 ± 0.012 Å
• c: 6.1199 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2105.5 ± 0.9 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0819
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.1864
• Weighted residual factors for all reflections included in the refinement: 0.1938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No