Information card for entry 7116365

Structure parameters

• Formula: C15 H12 O3
• Calculated formula: C15 H12 O3
• SMILES: O(CC(=O)c1ccccc1)C(=O)c1ccccc1
• Title of publication: General base-tuned unorthodox synthesis of amides and ketoesters with water
• Authors of publication: Saikat Khamarui; Rituparna Maiti; Dilip K. Maiti
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 384
• a: 9.0155 ± 0.0013 Å
• b: 14.112 ± 0.002 Å
• c: 9.6804 ± 0.0014 Å
• α: 90°
• β: 90.552 ± 0.005°
• γ: 90°
• Cell volume: 1231.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1048
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.2077
• Weighted residual factors for all reflections included in the refinement: 0.2377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No