Information card for entry 4037581

Structure parameters

• Formula: C17 H18 O4
• Calculated formula: C17 H18 O4
• SMILES: O=C1[C@H]([C@@H](C2=C1OCCC2)c1ccccc1)C(=O)OCC.O=C1[C@@H]([C@H](C2=C1OCCC2)c1ccccc1)C(=O)OCC
• Title of publication: Iodine-Catalyzed Nazarov Cyclizations.
• Authors of publication: Koenig, Jonas J.; Arndt, Thiemo; Gildemeister, Nora; Neudörfl, Jörg-M; Breugst, Martin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 12
• Pages of publication: 7587 - 7605
• a: 9.5833 ± 0.0004 Å
• b: 12.0583 ± 0.0005 Å
• c: 13.2284 ± 0.0006 Å
• α: 103.165 ± 0.002°
• β: 101.617 ± 0.002°
• γ: 90.07 ± 0.002°
• Cell volume: 1456.21 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1579
• Residual factor for significantly intense reflections: 0.0964
• Weighted residual factors for significantly intense reflections: 0.2553
• Weighted residual factors for all reflections included in the refinement: 0.2765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No