Information card for entry 7119023

Structure parameters

• Common name: fused heterocycle
• Chemical name: 1-azaphenalene
• Formula: C28 H27 N O6
• Calculated formula: C28 H27 N O6
• SMILES: O(C(=O)c1c(n(c2ccccc2)c2c3c1cc(cc3c(c(c2)C)C(=O)OCC)C(=O)OC)C)CC
• Title of publication: Rh(III)-catalyzed relay carbenoid functionalization of aromatic C-H bonds: access to pi-conjugated fused heteroarenes
• Authors of publication: Ying Xie; Xun Chen; Xin Liu; Shi-Jian Su; Jianzhang Li; Wei Zeng
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 5856
• a: 12.3361 ± 0.0005 Å
• b: 16.8521 ± 0.0005 Å
• c: 12.0571 ± 0.0005 Å
• α: 90°
• β: 112.1 ± 0.005°
• γ: 90°
• Cell volume: 2322.38 ± 0.17 ų
• Cell temperature: 571 ± 2 K
• Ambient diffraction temperature: 571 ± 2 K
• Number of distinct elements: 4
• 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: 0.0574
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No