Information card for entry 7116474

Structure parameters

• Formula: C15 H16 O4
• Calculated formula: C15 H16 O4
• SMILES: O=c1oc(c(c2c1cccc2)C(=O)OC(C)(C)C)C
• Title of publication: Rh(III)-catalyzed C‒H activation/cyclization of benzamides and diazo compounds to form isocoumarins and α-pyrones
• Authors of publication: Li, Xing Guang; Sun, Min; Liu, Kai; Jin, Qiao; Liu, Pei Nian
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 12
• Pages of publication: 2380 - 2383
• a: 8.153 ± 0.009 Å
• b: 8.436 ± 0.008 Å
• c: 10.959 ± 0.01 Å
• α: 86.72 ± 0.03°
• β: 72.91 ± 0.02°
• γ: 72.86 ± 0.02°
• Cell volume: 688.1 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1073
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 0.898
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7116452
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No