Information card for entry 4033868

Structure parameters

• Formula: C27 H22 N2 O3
• Calculated formula: C27 H22 N2 O3
• SMILES: O=C1c2c(N=C1c1n(c3c(c1c1ccccc1)cccc3)C(=O)OC(C)(C)C)cccc2
• Title of publication: Desymmetrization Reactions of Indigo with Grignard Reagents for the Synthesis of Selective Antiplasmodial [1<i>H</i>,3'<i>H</i>]-3-Aryl-2,2'-diindol-3'-ones.
• Authors of publication: Butler, Nicholas M.; Bremner, John B.; Willis, Anthony C.; Lucantoni, Leonardo; Avery, Vicky M.; Keller, Paul A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 17
• Pages of publication: 11228 - 11239
• a: 9.4461 ± 0.0001 Å
• b: 10.2612 ± 0.0001 Å
• c: 23.0912 ± 0.0002 Å
• α: 90°
• β: 100.49 ± 0.0008°
• γ: 90°
• Cell volume: 2200.78 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0376
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for all reflections: 0.0895
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0004
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No