Information card for entry 4038479

Structure parameters

• Formula: C18 H18 O3
• Calculated formula: C18 H18 O3
• SMILES: O1c2cc(ccc2C(=O)CC1(c1c(O)cc(cc1)C)C)C
• 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: 10.5278 ± 0.0006 Å
• b: 12.1806 ± 0.0006 Å
• c: 11.4454 ± 0.0006 Å
• α: 90°
• β: 99.627 ± 0.002°
• γ: 90°
• Cell volume: 1447.03 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• 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: 0.0918
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No