Information card for entry 7153818

Structure parameters

• Formula: C16 H12 N2 O
• Calculated formula: C16 H12 N2 O
• SMILES: C1(=O)c2ccccc2c2c3c1cccc3nn2CC
• Title of publication: Alkyl chain substituted 1,9-pyrazoloanthrones exhibit prominent inhibitory effect on c-Jun N-terminal kinase (JNK).
• Authors of publication: Prasad, Karothu Durga; Trinath, Jamma; Biswas, Ansuman; Sekar, Kanagaraj; Balaji, Kithiganahalli N.; Guru Row, Tayur N.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 26
• Pages of publication: 4656 - 4662
• a: 4.0054 ± 0.0004 Å
• b: 15.3131 ± 0.0018 Å
• c: 9.7743 ± 0.0008 Å
• α: 90°
• β: 95.953 ± 0.01°
• γ: 90°
• Cell volume: 596.27 ± 0.1 ų
• Cell temperature: 290 ± 1 K
• Ambient diffraction temperature: 290 ± 1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0965
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No