Information card for entry 7227320

Structure parameters

• Formula: C20 H17 N O7
• Calculated formula: C20 H17 N O7
• SMILES: O=C1[C@@]2(C[C@](OO[C@]2(O)C(=O)c2c1cccc2)(c1ccc(N(=O)=O)cc1)C)C.O=C1[C@]2(C[C@@](OO[C@@]2(O)C(=O)c2c1cccc2)(c1ccc(N(=O)=O)cc1)C)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: 7.6077 ± 0.0004 Å
• b: 17.9285 ± 0.0007 Å
• c: 13.5108 ± 0.0006 Å
• α: 90°
• β: 97.529 ± 0.004°
• γ: 90°
• Cell volume: 1826.91 ± 0.15 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No