Information card for entry 1506793

Structure parameters

• Common name: 2R,αS
• Formula: C24 H22 Cl N O3
• Calculated formula: C24 H22 Cl N O3
• SMILES: Clc1ccc([C@H](C(=O)O[C@@H](c2ccc3c(ccc(OC)c3)c2)C#N)C(C)C)cc1
• Title of publication: Development of optically pure pyrethroid-like fluorescent substrates for carboxylesterases.
• Authors of publication: Huang, Huazhang; Stok, Jeanette E.; Stoutamire, Donald W.; Gee, Shirley J.; Hammock, Bruce D.
• Journal of publication: Chemical research in toxicology
• Year of publication: 2005
• Journal volume: 18
• Journal issue: 3
• Pages of publication: 516 - 527
• a: 5.7009 ± 0.0006 Å
• b: 18.4406 ± 0.0019 Å
• c: 19.793 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2080.8 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No