Information card for entry 4033350

Structure parameters

• Formula: C25 H28 O7
• Calculated formula: C25 H28 O7
• SMILES: C12(OCCO1)[C@@H]1[C@](C(=O)c3ccccc3)(C(=O)C=C2)[C@H](CC(=C1C(=O)OC(C)(C)C)O)C.C12(OCCO1)[C@H]1[C@@](C(=O)c3ccccc3)(C(=O)C=C2)[C@@H](CC(=C1C(=O)OC(C)(C)C)O)C
• Title of publication: Mechanistic Studies of the Deslongchamps Annulation.
• Authors of publication: Kreibich, Michael; Petrović, Denis; Brückner, Reinhard
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 3
• Pages of publication: 1116 - 1133
• a: 11.5191 ± 0.0001 Å
• b: 12.9907 ± 0.0002 Å
• c: 15.3601 ± 0.0002 Å
• α: 90°
• β: 95.0515 ± 0.0006°
• γ: 90°
• Cell volume: 2289.58 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0635
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No