Information card for entry 4515840

Structure parameters

• Formula: C30 H22 N2 O3
• Calculated formula: C30 H22 N2 O3
• SMILES: O(C)c1ccc(Cn2nc3c4c(c(oc(=O)c4ccc3c2)c2ccccc2)c2ccccc2)cc1
• Title of publication: Regioselective Synthesis of Pyranone-Fused Indazoles via Reductive Cyclization and Alkyne Insertion.
• Authors of publication: Wu, Tz-Yi; Dhole, Sandip; Selvaraju, Manikandan; Sun, Chung-Ming
• Journal of publication: ACS combinatorial science
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 3
• Pages of publication: 156 - 163
• a: 11.032 ± 0.004 Å
• b: 14.107 ± 0.005 Å
• c: 15.819 ± 0.006 Å
• α: 75.643 ± 0.007°
• β: 83.233 ± 0.007°
• γ: 77.531 ± 0.007°
• Cell volume: 2323.4 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2073
• Residual factor for significantly intense reflections: 0.0913
• Weighted residual factors for significantly intense reflections: 0.2307
• Weighted residual factors for all reflections included in the refinement: 0.2968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No