Information card for entry 4038482

Structure parameters

• Formula: C17 H17 Cl O5
• Calculated formula: C17 H17 Cl O5
• SMILES: Oc1cc2[o+]c(cc(c2cc1)C)c1c(O)cc(O)cc1.OC.[Cl-]
• Title of publication: One-Pot Aldol Cascade for the Preparation of Isospiropyrans, Flavylium Salts and bis-Spiropyrans.
• Authors of publication: Neal, Taylor A.; Eippert, Allyson B.; Chivington, Austin; Jamison, Andrew; Chukwuma, Chukwunalu; Moore, Curtis E.; Neal, Jennifer F.; Allen, Heather C.; Wysocki, Laura M.; Paul, Noel Michael; Badjic, Jovica D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 9.1565 ± 0.0003 Å
• b: 14.1329 ± 0.0005 Å
• c: 12.2218 ± 0.0004 Å
• α: 90°
• β: 106.165 ± 0.002°
• γ: 90°
• Cell volume: 1519.07 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No