Information card for entry 4037427

Structure parameters

• Formula: C16 H16 O5
• Calculated formula: C16 H16 O5
• SMILES: O(c1c(OC)ccc2c1c(O)c1C(=O)OC(c1c2)CC)C
• Title of publication: Transpositive Tandem Annulation of Phthalides with Allene Carboxylates: Regioselective Synthesis of Arylnaphthalene Lignans.
• Authors of publication: Mal, Dipakranjan; Jana, Supriti
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 23
• Pages of publication: 11857 - 11865
• a: 11.7023 ± 0.0008 Å
• b: 14.8726 ± 0.0009 Å
• c: 7.8369 ± 0.0005 Å
• α: 90°
• β: 104.147 ± 0.002°
• γ: 90°
• Cell volume: 1322.6 ± 0.15 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.1027
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1622
• Weighted residual factors for all reflections included in the refinement: 0.1826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No