Information card for entry 4124899

Structure parameters

• Formula: C32 H26 Br Cl2 N3 O4
• Calculated formula: C32 H26 Br Cl2 N3 O4
• SMILES: Brc1ccc([C@@]23N4N([C@@H]5[C@H]2C(=O)N(c2ccccc2)C5=O)[C@@H]2C(=C[C@]4(OC3=O)c3ccccc3)CCC2)cc1.ClCCl.Brc1ccc([C@]23N4N([C@H]5[C@@H]2C(=O)N(c2ccccc2)C5=O)[C@H]2C(=C[C@@]4(OC3=O)c3ccccc3)CCC2)cc1.ClCCl
• Title of publication: Unprecedented Intramolecular [4 + 2]-Cycloaddition between a 1,3-Diene and a Diazo Ester.
• Authors of publication: Qiu, Huang; Srinivas, Harathi D.; Zavalij, Peter Y.; Doyle, Michael P.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 6
• Pages of publication: 1808 - 1811
• a: 11.0904 ± 0.0015 Å
• b: 8.9712 ± 0.0012 Å
• c: 29.184 ± 0.004 Å
• α: 90°
• β: 99.062 ± 0.003°
• γ: 90°
• Cell volume: 2867.4 ± 0.7 ų
• Cell temperature: 98 K
• Ambient diffraction temperature: 98 K
• Number of distinct elements: 6
• 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: 0.0421
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No