Information card for entry 7227322

Structure parameters

• Formula: C19 H13 N O6
• Calculated formula: C19 H13 N O6
• SMILES: O=N(=O)c1c(cccc1)C(=O)CC1(C(=O)C(=O)c2ccccc2C1=O)C
• Title of publication: Mn(OAc)3 catalyzed intermolecular oxidative peroxycyclization of naphthoquinone
• Authors of publication: Biyogo, Alex Meye; Curti, Christophe; El-Kashef, Hussein; Khoumeri, Omar; Terme, Thierry; Vanelle, Patrice
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 1
• Pages of publication: 106
• a: 7.9834 ± 0.0003 Å
• b: 17.6071 ± 0.0006 Å
• c: 12.0243 ± 0.0005 Å
• α: 90°
• β: 102.179 ± 0.004°
• γ: 90°
• Cell volume: 1652.15 ± 0.11 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No