Information card for entry 4038483

Structure parameters

• Formula: C26 H18 Cl3 N O3
• Calculated formula: C26 H18 Cl3 N O3
• SMILES: Clc1ccc2OC3(C=C(c2c1)C)c1c(OC(=C3)c2c(O)ccc(Cl)c2)ccc(Cl)c1.N#CC
• 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: 10.783 ± 0.0002 Å
• b: 9.095 ± 0.0002 Å
• c: 22.4992 ± 0.0004 Å
• α: 90°
• β: 96.644 ± 0.001°
• γ: 90°
• Cell volume: 2191.71 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0386
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No