Information card for entry 1503572

Structure parameters

• Formula: C13 H12 O5
• Calculated formula: C13 H12 O5
• SMILES: O=C(OC)C(c1c2ccccc2oc1)C(=O)OC
• Title of publication: Benzofurans or Isochromenes via the Ring-Opening Cyclization of Cyclopropene Derivatives with Organolithiums.
• Authors of publication: Liu, Yu; Ma, Shengming
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 720 - 723
• a: 6.8563 ± 0.0002 Å
• b: 8.0054 ± 0.0002 Å
• c: 11.0535 ± 0.0003 Å
• α: 90°
• β: 102.385 ± 0.001°
• γ: 90°
• Cell volume: 592.58 ± 0.03 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No