Information card for entry 4030387

Structure parameters

• Formula: C41 H35 Br N2 O7
• Calculated formula: C41 H35 Br N2 O7
• SMILES: Brc1ccc(CN2C(=O)[C@@]3(NC(C(=C3C(=O)OCc3c4ccccc4cc4ccccc34)C)(C(=O)OCC)C(=O)OCC)c3ccccc23)cc1
• Title of publication: Enantioselective Construction of Spiro[indoline-3,2'-pyrrole] Framework via Catalytic Asymmetric 1,3-Dipolar Cycloadditions Using Allenes as Equivalents of Alkynes.
• Authors of publication: Wang, Cong-Shuai; Zhu, Ren-Yi; Zheng, Jian; Shi, Feng; Tu, Shu-Jiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 80
• Journal issue: 1
• Pages of publication: 512
• a: 7.3188 ± 0.0007 Å
• b: 21.396 ± 0.002 Å
• c: 22.175 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3472.5 ± 0.6 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 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: 0.17
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No