Information card for entry 1516604

Structure parameters

• Formula: C21 H24 O3
• Calculated formula: C21 H24 O3
• SMILES: O=C1[C@]2(C(=CC[C@@H]3[C@H]2CCO[C@H]3C(C)C)C(=O)c2ccccc12)C.O=C1[C@@]2(C(=CC[C@H]3[C@@H]2CCO[C@@H]3C(C)C)C(=O)c2ccccc12)C
• Title of publication: Synthesis of Isochromene-Type Scaffolds via Single-Flask Diels-Alder-[4 + 2]-Annulation Sequence of a Silyl-Substituted Diene with Menadione.
• Authors of publication: Lee, Jihoon; Panek, James S.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 12
• Pages of publication: 3320 - 3323
• a: 6.7908 ± 0.0004 Å
• b: 8.8056 ± 0.0005 Å
• c: 28.0909 ± 0.0015 Å
• α: 90°
• β: 95.65 ± 0.003°
• γ: 90°
• Cell volume: 1671.59 ± 0.16 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: 0.0504
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No