Information card for entry 1513954

Structure parameters

• Formula: C23 H20 O5
• Calculated formula: C23 H20 O5
• SMILES: c1ccccc1[C@H]1C2=C(COC2)[C@H]2c3ccccc3OC(=O)[C@H]2[C@H]1C(=O)OC.c1ccccc1[C@@H]1C2=C(COC2)[C@@H]2c3ccccc3OC(=O)[C@@H]2[C@@H]1C(=O)OC
• Title of publication: Tandem ruthenium-catalyzed transfer-hydrogenative cyclization/intramolecular diels-alder reaction of enediynes affording dihydrocoumarin-fused polycycles.
• Authors of publication: Yamamoto, Yoshihiko; Matsui, Kazuma; Shibuya, Masatoshi
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 6
• Pages of publication: 1806 - 1809
• a: 10.0755 ± 0.0014 Å
• b: 13.4968 ± 0.0019 Å
• c: 13.586 ± 0.002 Å
• α: 90°
• β: 93.953 ± 0.004°
• γ: 90°
• Cell volume: 1843.1 ± 0.5 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 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: 0.068
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No