Information card for entry 4516828

Structure parameters

• Chemical name: 2-(1-(1-cyclohexyl-1H-tetrazol-5-yl)-2,2-dimethylpropyl)-3-oxoisoindoline-4-carboxylic acid
• Formula: C21 H27 N5 O3
• Calculated formula: C21 H27 N5 O3
• SMILES: O=C1N(C(c2n(nnn2)C2CCCCC2)C(C)(C)C)Cc2c1c(ccc2)C(=O)O
• Title of publication: Synthesis of 2-Tetrazolylmethyl-isoindolin-1-ones via a One-Pot Ugi-Azide/(N-Acylation/<i>exo</i>-Diels-Alder)/Dehydration Process.
• Authors of publication: Rentería-Gómez, Angel; Islas-Jácome, Alejandro; Cruz-Jiménez, Alicia E; Manzano-Velázquez, Jessica C; Rojas-Lima, Susana; Jiménez-Halla, J Oscar C; Gámez-Montaño, Rocío
• Journal of publication: ACS omega
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 5
• Pages of publication: 943 - 951
• a: 9.2469 ± 0.0004 Å
• b: 10.8452 ± 0.0004 Å
• c: 11.8162 ± 0.0005 Å
• α: 102.96 ± 0.004°
• β: 104.714 ± 0.004°
• γ: 107.837 ± 0.004°
• Cell volume: 1030.64 ± 0.09 ų
• Cell temperature: 291 K
• Ambient diffraction temperature: 291 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: 0.0513
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No