Information card for entry 7132841

Structure parameters

• Formula: C20 H26 O4
• Calculated formula: C20 H26 O4
• SMILES: O=C(OC)C1([C@@]2(CC)CCCC[C@H]2c2c(cccc2)C1)C(=O)OC.O=C(OC)C1([C@]2(CC)CCCC[C@@H]2c2c(cccc2)C1)C(=O)OC
• Title of publication: Divergent synthesis of multi-substituted phenanthrenes <i>via</i> an internal redox reaction/ring expansion sequence.
• Authors of publication: Koyama, Ryosei; Anada, Masahiro; Sueki, Shunsuke; Makino, Kosho; Kojima, Tatsuhiro; Kawasaki-Takasuka, Tomoko; Mori, Keiji
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 28
• Pages of publication: 3822 - 3825
• a: 10.1083 ± 0.0001 Å
• b: 14.7871 ± 0.0002 Å
• c: 22.9034 ± 0.0002 Å
• α: 90°
• β: 91.199 ± 0.001°
• γ: 90°
• Cell volume: 3422.68 ± 0.06 ų
• Cell temperature: 100 ± 0.16 K
• Ambient diffraction temperature: 100 ± 0.16 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No