Information card for entry 7126616

Structure parameters

• Formula: C13 H14 O3
• Calculated formula: C13 H14 O3
• SMILES: O=C1OC[C@H]2[C@@H]1[C@H](C2)c1ccc(OC)cc1.O=C1OC[C@@H]2[C@H]1[C@@H](C2)c1ccc(OC)cc1
• Title of publication: C(sp³)-H arylation to construct all-syn cyclobutane-based heterobicyclic systems: a novel fragment collection.
• Authors of publication: Osberger, Thomas J.; Kidd, Sarah L.; King, Thomas A.; Spring, David R.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 54
• Pages of publication: 7423 - 7426
• a: 17.1906 ± 0.0005 Å
• b: 6.2367 ± 0.0002 Å
• c: 21.3876 ± 0.0007 Å
• α: 90°
• β: 112.311 ± 0.0014°
• γ: 90°
• Cell volume: 2121.37 ± 0.12 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No