Information card for entry 4033936

Structure parameters

• Formula: C9 H7 Cl O3
• Calculated formula: C9 H7 Cl O3
• SMILES: ClC1=C(OCCC1=O)c1occc1
• Title of publication: Metal-Free Brønsted Acid-Catalyzed Rearrangement of δ-Hydroxyalkynones to 2,3-Dihydro-4 H-pyran-4-ones: Total Synthesis of Obolactone and a Catechol Pyran Isolated from Plectranthus sylvestris.
• Authors of publication: Gholap, Sachin P.; Jangid, Dashrath; Fernandes, Rodney A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 6
• Pages of publication: 3537 - 3551
• a: 6.7921 ± 0.0004 Å
• b: 24.5033 ± 0.0012 Å
• c: 10.1829 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1694.73 ± 0.15 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No