Information card for entry 4033865

Structure parameters

• Formula: C27 H21 Cl N2 O3
• Calculated formula: C27 H21 Cl N2 O3
• SMILES: Clc1c(c2c(n(c3c2cccc3)C(=O)OC(C)(C)C)C2=Nc3ccccc3C2=O)cccc1
• 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: 18.76631 ± 0.00012 Å
• b: 14.88559 ± 0.00011 Å
• c: 7.88336 ± 0.00007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2202.2 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for all reflections: 0.0897
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No