Information card for entry 4028330

Structure parameters

• Formula: C30 H41 N O5 S
• Calculated formula: C30 H41 N O5 S
• SMILES: S1(=O)(=O)N([C@H]2[C@]3(C(C)(C)[C@H](CC3)C2)C1)C(=O)c1c(cccc1)C(=O)OCC[C@](C=C)(C(C)(CC=C)C)C
• Title of publication: Syntheses and Determination of Absolute Configurations and Biological Activities of the Enantiomers of the Longtailed Mealybug Pheromone
• Authors of publication: Remya Ramesh; Pandrangi Siva Swaroop; Rajesh G. Gonnade; Choppari Thirupathi; Rebeccah A. Waterworth; Jocelyn G. Millar; D. Srinivasa Reddy
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 6281 - 6284
• a: 9.8209 ± 0.0013 Å
• b: 11.2394 ± 0.0016 Å
• c: 13.1369 ± 0.0018 Å
• α: 90°
• β: 107.284 ± 0.01°
• γ: 90°
• Cell volume: 1384.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0954
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No