Information card for entry 2225695

Structure parameters

• Chemical name: 7-Pivaloyl-5,6-dihydro-4<i>H</i>-naphtho[3,2,1-<i>de</i>]isoquinoline-4,6-dione
• Formula: C21 H17 N O3
• Calculated formula: C21 H17 N O3
• SMILES: N1C(=O)c2c3c(c4c(c(C(=O)C(C)(C)C)c3C1=O)cccc4)ccc2
• Title of publication: 7-Pivaloyl-5,6-dihydro-4<i>H</i>-naphtho[3,2,1-<i>de</i>]isoquinoline-4,6-dione
• Authors of publication: Yu, Hai-Tao; Wei, Yi; Zhang, Yan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o836
• a: 11.569 ± 0.002 Å
• b: 9.115 ± 0.0018 Å
• c: 15.746 ± 0.003 Å
• α: 90°
• β: 101.12 ± 0.03°
• γ: 90°
• Cell volume: 1629.3 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1702
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes