Information card for entry 4032425

Structure parameters

• Chemical name: 3-METHYL-1-PHENYL-[1,3]DIOXOLO[4,5,6,7]CHROMENO[2,3-c]PYRAZOL-4(1H)-ONE
• Formula: C18 H12 N2 O4
• Calculated formula: C18 H12 N2 O4
• SMILES: c1(ccccc1)n1c2c(c(C)n1)C(=O)c1c(cc3c(c1)OCO3)O2
• Title of publication: Copper-Catalyzed Tandem O-Arylation-Oxidative Cross Coupling: Synthesis of Chromone Fused Pyrazoles.
• Authors of publication: Obulesu, Owk; Babu, K. Harish; Nanubolu, Jagadeesh Babu; Suresh, Surisetti
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 6
• Pages of publication: 2926 - 2934
• a: 4.438 ± 0.004 Å
• b: 10.21 ± 0.01 Å
• c: 15.7 ± 0.02 Å
• α: 100.87 ± 0.06°
• β: 95.25 ± 0.05°
• γ: 93.71 ± 0.03°
• Cell volume: 693.3 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0524
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No