Information card for entry 1546918

Structure parameters

• Formula: C27 H22 N2 O2
• Calculated formula: C27 H22 N2 O2
• SMILES: O=C(Oc1c(n[nH]c1C1=CCCC1)c1ccc(cc1)c1ccccc1)c1ccccc1
• Title of publication: Highly selective acylation of polyamines and aminoglycosides by 5-acyl-5-phenyl-1,5-dihydro-4H-pyrazol-4-ones
• Authors of publication: Marichev, Kostiantyn O.; Garcia, Estevan C.; BHOWMICK, KARTICK CHANDRA; Wherritt, Daniel J.; Arman, Hadi; Doyle, Michael P.
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 5.7431 ± 0.0013 Å
• b: 12.655 ± 0.003 Å
• c: 15.118 ± 0.004 Å
• α: 69.385 ± 0.006°
• β: 82.282 ± 0.006°
• γ: 87.431 ± 0.007°
• Cell volume: 1019.1 ± 0.4 ų
• Cell temperature: 98 K
• Ambient diffraction temperature: 98 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No