Information card for entry 4025305

Structure parameters

• Formula: C23 H28 O5
• Calculated formula: C23 H28 O5
• SMILES: c1(cc2[C@@H]3[C@H](C[C@@H](c2cc1)[C@H](C(=O)OC)/C=C/C)[C@]3(C(=O)OC)/C=C/C)OC.c1(cc2[C@H]3[C@@H](C[C@H](c2cc1)[C@@H](C(=O)OC)/C=C/C)[C@@]3(C(=O)OC)/C=C/C)OC
• Title of publication: Controlling Factors for C-H Functionalization versus Cyclopropanation of Dihydronaphthalenes
• Authors of publication: Etienne Nadeau; Dominic L. Ventura; Jonathan A. Brekan; Huw M. L. Davies
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 1927 - 1939
• a: 26.0068 ± 0.0013 Å
• b: 9.6177 ± 0.0005 Å
• c: 19.2164 ± 0.001 Å
• α: 90°
• β: 122.693 ± 0.003°
• γ: 90°
• Cell volume: 4045.1 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1037
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1887
• Weighted residual factors for all reflections included in the refinement: 0.2632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No