Information card for entry 4038480

Structure parameters

• Formula: C26 H18 Br3 N O3
• Calculated formula: C26 H18 Br3 N O3
• SMILES: Brc1ccc2OC(=CC3(Oc4c(C(=C3)C)cc(Br)cc4)c2c1)c1c(O)ccc(Br)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: 11.0228 ± 0.0006 Å
• b: 9.1224 ± 0.0006 Å
• c: 22.8268 ± 0.0014 Å
• α: 90°
• β: 95.723 ± 0.002°
• γ: 90°
• Cell volume: 2283.9 ± 0.2 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: 0.0548
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No