Information card for entry 4515779

Structure parameters

• Formula: C12 H14 O5
• Calculated formula: C12 H14 O5
• SMILES: o1c(/C=C/C(=O)OC)cc(c1C)C(=O)OCC
• Title of publication: Piano-Stool Rhodium Enalcarbenoids: Application to Catalyst-Controlled Metal-Templated Annulations of Diazoenals and 1,3-Dicarbonyls
• Authors of publication: Lad, Bapurao Sudam; Katukojvala, Sreenivas
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 12
• Pages of publication: 11807
• a: 5.8118 ± 0.0008 Å
• b: 7.6603 ± 0.001 Å
• c: 13.506 ± 0.002 Å
• α: 82.491 ± 0.007°
• β: 89.314 ± 0.007°
• γ: 82.461 ± 0.007°
• Cell volume: 590.97 ± 0.14 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 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: 0.0455
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No