Information card for entry 1555389

Structure parameters

• Formula: C29 H25 Br N2 O3
• Calculated formula: C29 H25 Br N2 O3
• SMILES: Brc1ccc(/C=C/C2=C(C3N(N2C(=O)c2ccccc2)CCc2ccccc32)C(=O)OCC)cc1
• Title of publication: 1,3-Dipolar Cycloadditions of 4-Acetoxy Allenoates: Access to 2,3-Dihydropyrazoles, 2,3-Dihydroisoxazoles, and Indolizines.
• Authors of publication: Li, Falin; Chen, Jiangfei; Hou, Yading; Li, Yujie; Wu, Xin-Yan; Tong, Xiaofeng
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 21
• Pages of publication: 5376 - 5379
• a: 12.7295 ± 0.0012 Å
• b: 15.5318 ± 0.0014 Å
• c: 24.571 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4858 ± 0.7 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No