Information card for entry 4038481

Structure parameters

• Formula: C16 H13 Cl O4
• Calculated formula: C16 H13 Cl O4
• SMILES: Oc1cc2[o+]c(cc(c2cc1)C)c1c(O)cc(O)cc1.[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: 5.9006 ± 0.0003 Å
• b: 15.9293 ± 0.0009 Å
• c: 14.4042 ± 0.0009 Å
• α: 90°
• β: 101.031 ± 0.002°
• γ: 90°
• Cell volume: 1328.87 ± 0.13 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No