Information card for entry 7153814

Structure parameters

• Formula: C18 H16 N2 O
• Calculated formula: C18 H16 N2 O
• SMILES: O=C1c2ccccc2c2n(nc3cccc1c23)CCCC
• 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: 4.933 ± 0.0002 Å
• b: 15.0363 ± 0.0007 Å
• c: 18.3873 ± 0.0009 Å
• α: 90°
• β: 91.938 ± 0.005°
• γ: 90°
• Cell volume: 1363.08 ± 0.11 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0582
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No