Information card for entry 7154085

Structure parameters

• Common name: wx-4
• Chemical name: 4p
• Formula: C13 H12 N2 O2
• Calculated formula: C13 H12 N2 O2
• SMILES: o1c2c(c3nn(CCC)cc3c1=O)cccc2
• Title of publication: Discovery and synthesis of a novel series of potent, selective inhibitors of the PI3Kα: 2-alkyl-chromeno[4,3-c]pyrazol-4(2H)-one derivatives.
• Authors of publication: Yin, Yong; Wu, Xun; Han, Hong-Wei; Sha, Shao; Wang, She-Feng; Qiao, Fang; Lu, Ai-Min; Lv, Peng-Cheng; Zhu, Hai-Liang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 45
• Pages of publication: 9157 - 9165
• a: 8.7007 ± 0.0012 Å
• b: 15.1805 ± 0.0019 Å
• c: 8.686 ± 0.001 Å
• α: 90°
• β: 104.082 ± 0.004°
• γ: 90°
• Cell volume: 1112.8 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 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: 0.0639
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No