Information card for entry 7153816

Structure parameters

• Formula: C17 H14 N2 O
• Calculated formula: C17 H14 N2 O
• SMILES: O=C1c2ccccc2c2nn(c3c2c1ccc3)CCC
• 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: 27.7895 ± 0.0008 Å
• b: 27.7895 ± 0.0008 Å
• c: 8.9482 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5984.5 ± 0.3 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1518
• Weighted residual factors for all reflections included in the refinement: 0.1644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No