Information card for entry 4124897

Structure parameters

• Common name: Organic
• Chemical name: Organic
• Formula: C21 H17 Cl N2 O2
• Calculated formula: C21 H17 Cl N2 O2
• SMILES: O=C1O[C@@]2(N(=C1c1ccc(Cl)cc1)=N[C@H]1C(=C2)CCC1)c1ccccc1.O=C1O[C@]2(N(=C1c1ccc(Cl)cc1)=N[C@@H]1C(=C2)CCC1)c1ccccc1
• 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: 8.8629 ± 0.0006 Å
• b: 9.8568 ± 0.0007 Å
• c: 11.5901 ± 0.0008 Å
• α: 64.8401 ± 0.0009°
• β: 72.8123 ± 0.0009°
• γ: 89.6362 ± 0.001°
• Cell volume: 867.15 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No