Information card for entry 1504703

Structure parameters

• Formula: C12 H12 O2
• Calculated formula: C12 H12 O2
• SMILES: [C@@H]12c3cccc(c3C(=C)[C@H](CO2)O1)C
• Title of publication: Photochemistry of allenyl salicylaldehydes.
• Authors of publication: Birbaum, Frédéric; Neels, Antonia; Bochet, Christian G.
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 15
• Pages of publication: 3175 - 3178
• a: 7.9458 ± 0.0006 Å
• b: 9.34 ± 0.0007 Å
• c: 12.556 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 931.83 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No