Information card for entry 7150009

Structure parameters

• Formula: C13 H12 O4
• Calculated formula: C13 H12 O4
• SMILES: Oc1c(c(OC)cc2cc(OC)ccc12)C=O
• Title of publication: Role of the peri-effect in synthesis and reactivity of highly substituted naphthaldehydes: a novel backbone amide linker for solid-phase synthesis.
• Authors of publication: Pittelkow, Michael; Boas, Ulrik; Jessing, Mikkel; Jensen, Knud J.; Christensen, Jørn B
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 3
• Pages of publication: 508 - 514
• a: 18.985 ± 0.003 Å
• b: 3.9181 ± 0.0006 Å
• c: 14.504 ± 0.002 Å
• α: 90°
• β: 103.443 ± 0.011°
• γ: 90°
• Cell volume: 1049.3 ± 0.3 ų
• Cell temperature: 122 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: 0.0875
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1476
• Weighted residual factors for all reflections included in the refinement: 0.1729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No