Information card for entry 1506792

Structure parameters

• Common name: (1R trans, αS)
• Formula: C21 H19 Cl2 N O3
• Calculated formula: C21 H19 Cl2 N O3
• SMILES: ClC(=C\[C@@H]1[C@@H](C(=O)O[C@@H](c2ccc3c(ccc(OC)c3)c2)C#N)C1(C)C)/Cl
• 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: 6.1223 ± 0.0008 Å
• b: 10.1589 ± 0.0013 Å
• c: 31.893 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1983.6 ± 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: 0.0303
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No