Information card for entry 7110840

Structure parameters

• Formula: C15 H18 O5
• Calculated formula: C15 H18 O5
• SMILES: O1C[C@H]2C=C(C[C@@]3(C(=O)C=C[C@@]1(OC)[C@H]23)C(=O)OC)C.O1C[C@@H]2C=C(C[C@]3(C(=O)C=C[C@]1(OC)[C@@H]23)C(=O)OC)C
• Title of publication: Intramolecular Diels‒Alder reactions of masked p-benzoquinones: a novel methodology for the synthesis of highly functionalized cis-decalins
• Authors of publication: Tsai, Yow-Fu; Peddinti, Rama Krishna; Liao, Chun-Chen
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 6
• Pages of publication: 475
• a: 9.1424 ± 0.0004 Å
• b: 11.5049 ± 0.0005 Å
• c: 13.446 ± 0.0006 Å
• α: 90°
• β: 101.281 ± 0.001°
• γ: 90°
• Cell volume: 1386.96 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0851
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No