Information card for entry 7059847

Structure parameters

• Formula: C19 H16 O3
• Calculated formula: C19 H16 O3
• SMILES: O1C(=O)c2ccccc2/C1=C(c1ccc(OC)cc1)\CC=C
• Title of publication: Spiro 1,3-indandiones: intramolecular photochemical reactions of carbonyl groups with carbon–carbon double bonds
• Authors of publication: Lokshin, Vladimir; Clavier, Hervé; Khodorkovsky, Vladimir
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 34
• Pages of publication: 14373 - 14378
• a: 9.9277 ± 0.0008 Å
• b: 10.5377 ± 0.0006 Å
• c: 15.22 ± 0.002 Å
• α: 73.411 ± 0.009°
• β: 81.291 ± 0.009°
• γ: 89.961 ± 0.006°
• Cell volume: 1506.9 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1019
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No