Information card for entry 7218539

Structure parameters

• Formula: C14 H16 O4 S
• Calculated formula: C14 H16 O4 S
• SMILES: s1c(C2=C(C(=O)CC(O2)(C)C)C(=O)OCC)ccc1
• Title of publication: Simple access to 5-carboalkoxy-2,3-dihydro-4H-pyran-4-ones via domino acylative electrocyclization: First three step total synthesis of dihydronaphthopyran-4-one class of natural products
• Authors of publication: Ilangovan, Andivelu; Sakthivel, Palaniappan
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 10.4001 ± 0.0002 Å
• b: 20.661 ± 0.0006 Å
• c: 13.5979 ± 0.0004 Å
• α: 90°
• β: 91.972 ± 0.002°
• γ: 90°
• Cell volume: 2920.14 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.1063
• Residual factor for significantly intense reflections: 0.0842
• Weighted residual factors for significantly intense reflections: 0.2594
• Weighted residual factors for all reflections included in the refinement: 0.2886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No