Information card for entry 7221886

Structure parameters

• Formula: C18 H16 N2 O2
• Calculated formula: C18 H16 N2 O2
• SMILES: C1(=C(C(=O)N(c2ccccc2)N1)C(=O)c1ccc(cc1)C)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: 10.9709 ± 0.0004 Å
• b: 11.8263 ± 0.0003 Å
• c: 11.9472 ± 0.0004 Å
• α: 90°
• β: 110.334 ± 0.004°
• γ: 90°
• Cell volume: 1453.49 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0431
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No