Information card for entry 7157576

Structure parameters

• Formula: C29 H30 O4
• Calculated formula: C29 H30 O4
• SMILES: O[C@@]12Oc3c([C@]2(C(=O)c2c1cccc2)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)cccc3.O[C@]12Oc3c([C@@]2(C(=O)c2c1cccc2)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)cccc3
• Title of publication: Synthesis of indenofurans, benzofurans and spiro-lactones via Hauser-Kraus annulation involving 1,6-addition of phthalide to quinone methides.
• Authors of publication: Basu, Pallabita; Satam, Nishikant; Namboothiri, Irishi N. N.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 29
• Pages of publication: 5677 - 5687
• a: 12.1334 ± 0.0013 Å
• b: 10.35 ± 0.0011 Å
• c: 18.7632 ± 0.0018 Å
• α: 90°
• β: 95.327 ± 0.01°
• γ: 90°
• Cell volume: 2346.1 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1488
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No