Information card for entry 7159724

Structure parameters

• Formula: C22 H18 N2 O
• Calculated formula: C22 H18 N2 O
• SMILES: CC1=NN(C(=O)C1(c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: A protocol for directly accessing geminal C-4 diarylated pyrazol-5(4<i>H</i>)-ones <i>via</i> tandem C-H aryne insertion and their inceptive neurobiological evaluation.
• Authors of publication: Sudarshana, K. A.; Sarma, Manas Jyoti; Radhakrishnan, Mydhili; Chakravarty, Sumana; Srihari, Pabbaraja; Mehta, Goverdhan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 4
• Pages of publication: 714 - 719
• a: 9.1263 ± 0.0001 Å
• b: 10.1687 ± 0.0002 Å
• c: 19.2429 ± 0.0003 Å
• α: 90°
• β: 98.907 ± 0.0005°
• γ: 90°
• Cell volume: 1764.26 ± 0.05 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0833
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No