Information card for entry 1555983

Structure parameters

• Formula: C13 H14 O3
• Calculated formula: C13 H14 O3
• SMILES: Cc1ccc2c(c1)oc(C)c2C(=O)OCC
• Title of publication: Controllable Rh(III)-Catalyzed Annulation between Salicylaldehydes and Diazo Compounds: Divergent Synthesis of Chromones and Benzofurans.
• Authors of publication: Sun, Peng; Gao, Shang; Yang, Chi; Guo, Songjin; Lin, Aijun; Yao, Hequan
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 24
• Pages of publication: 6464 - 6467
• a: 8.02 ± 0.002 Å
• b: 19.607 ± 0.006 Å
• c: 7.492 ± 0.002 Å
• α: 90°
• β: 95.022 ± 0.003°
• γ: 90°
• Cell volume: 1173.6 ± 0.6 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: 0.0514
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No