Information card for entry 7150805

Structure parameters

• Formula: C21 H22 N4 O
• Calculated formula: C21 H22 N4 O
• SMILES: n1n2ccccc2c(c1C(C)C)C1=NN(C(=O)CC1)Cc1ccccc1
• Title of publication: Concise routes to pyrazolo[1,5-a]pyridin-3-yl pyridazin-3-ones
• Authors of publication: Johnston, Karen A.; Allcock, Robert W.; Jiang, Zhong; Collier, Ian D.; Blakli, Haakon; Rosair, Georgina M.; Bailey, Patrick D.; Morgan, Keith M.; Kohno, Yasushi; Adams, David R.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 175 - 186
• a: 8.176 ± 0.0005 Å
• b: 23.3585 ± 0.0015 Å
• c: 9.0849 ± 0.0005 Å
• α: 90°
• β: 95.397 ± 0.002°
• γ: 90°
• Cell volume: 1727.33 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1163
• 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