Information card for entry 4515839

Structure parameters

• Formula: C21 H20 N2 O2
• Calculated formula: C21 H20 N2 O2
• SMILES: o1c(c2ccccc2)c(c2c3nn(CC(C)C)cc3ccc2c1=O)C
• 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: 16.355 ± 0.004 Å
• b: 7.4111 ± 0.0017 Å
• c: 27.977 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3391.1 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1475
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No