Information card for entry 4026722

Structure parameters

• Formula: C28 H34 Cl3 N O6
• Calculated formula: C28 H34 Cl3 N O6
• SMILES: ClCCl.[Cl-].O=c1oc2ccccc2c2c1C=C([C@@]1([C@H]2COCC1)[C@@H]1COCC[C@H]1[NH+]1CCCC1)C(=O)OC.ClCCl.[Cl-].O=c1oc2ccccc2c2c1C=C([C@]1([C@@H]2COCC1)[C@H]1COCC[C@@H]1[NH+]1CCCC1)C(=O)OC
• Title of publication: Synthesis of 6H-Dibenzo[b,d]pyran-6-ones Using the Inverse Electron Demand Diels-Alder Reaction
• Authors of publication: Ian R. Pottie; Penchal Reddy Nandaluru; Wendy L. Benoit; David O. Miller; Louise N. Dawe; Graham J. Bodwell
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 9015 - 9030
• a: 35.794 ± 0.003 Å
• b: 6.9906 ± 0.0005 Å
• c: 22.8659 ± 0.0017 Å
• α: 90°
• β: 108.969 ± 0.001°
• γ: 90°
• Cell volume: 5410.8 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0893
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No