Information card for entry 4031959

Structure parameters

• Formula: C20 H19 N3 O
• Calculated formula: C20 H19 N3 O
• SMILES: O1c2c(n3c(C1=NC1CCCCC1)c1c(n3)cccc1)cccc2
• Title of publication: C(sp(2))-H Functionalization of 2H-Indazoles at C3-Position via Palladium(II)-Catalyzed Isocyanide Insertion Strategy Leading to Diverse Heterocycles.
• Authors of publication: Vidyacharan, Shinde; Murugan, Arumugavel; Sharada, Duddu S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 7
• Pages of publication: 2837 - 2848
• a: 18.3402 ± 0.0017 Å
• b: 5.2971 ± 0.0006 Å
• c: 17.7876 ± 0.0019 Å
• α: 90°
• β: 108.308 ± 0.012°
• γ: 90°
• Cell volume: 1640.6 ± 0.3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0781
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0651
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No