Information card for entry 7221885

Structure parameters

• Formula: C18 H16 N2 O2
• Calculated formula: C18 H16 N2 O2
• SMILES: c1(c(c(n(c2ccccc2)n1)O)C(c1ccc(cc1)C)=O)C
• Title of publication: Conformational behaviour of 3-methyl-4-(4-methylbenzoyl)-1-phenyl-pyrazol-5-one: a sudden story of three desmotrops
• Authors of publication: Kurteva, Vanya; Shivatchev, Boris; Petrova, Rosica; Antonov, Liudmil; Lubenov, Lubomir A.; Atanassova, Maria; Simova, Svetlana
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 7.606 ± 0.0006 Å
• b: 17.2147 ± 0.0009 Å
• c: 11.3303 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1483.53 ± 0.16 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0964
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.1766
• Weighted residual factors for all reflections included in the refinement: 0.1964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No