Information card for entry 4037579

Structure parameters

• Formula: C15 H16 O2
• Calculated formula: C15 H16 O2
• SMILES: O=C1C2=C(CCCO2)[C@H]([C@H]1C)c1ccccc1.O=C1C2=C(CCCO2)[C@@H]([C@@H]1C)c1ccccc1
• 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: 6.4612 ± 0.0002 Å
• b: 11.7915 ± 0.0004 Å
• c: 15.9166 ± 0.0005 Å
• α: 90°
• β: 100.808 ± 0.002°
• γ: 90°
• Cell volume: 1191.13 ± 0.07 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No