Information card for entry 7227319

Structure parameters

• Formula: C25 H20 O5
• Calculated formula: C25 H20 O5
• SMILES: O1O[C@]2(O)[C@](CC1(c1ccccc1)c1ccccc1)(C(=O)c1c(C2=O)cccc1)C.O1O[C@@]2(O)[C@@](CC1(c1ccccc1)c1ccccc1)(C(=O)c1c(C2=O)cccc1)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: 16.14371 ± 0.00017 Å
• b: 7.60048 ± 0.00007 Å
• c: 16.42538 ± 0.00017 Å
• α: 90°
• β: 99.4396 ± 0.001°
• γ: 90°
• Cell volume: 1988.1 ± 0.04 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• 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: 0.0409
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No