Information card for entry 1559433

Structure parameters

• Formula: C9 H15 Cl3 N2 O S
• Calculated formula: C9 H15 Cl3 N2 O S
• SMILES: C(#N)[C@H](CCC(Cl)(Cl)Cl)NS(C(C)(C)C)=O
• Title of publication: Structure‒Activity Relationships for the Marine Natural Product Sintokamides: Androgen Receptor N-Terminus Antagonists of Interest for Treatment of Metastatic Castration-Resistant Prostate Cancer
• Authors of publication: Yan, Luping; Banuelos, Carmen A.; Mawji, Nasrin R.; Patrick, Brian O.; Sadar, Marianne D.; Andersen, Raymond J.
• Journal of publication: Journal of Natural Products
• Year of publication: 2020
• a: 5.7834 ± 0.0002 Å
• b: 9.614 ± 0.0004 Å
• c: 12.3417 ± 0.0004 Å
• α: 90°
• β: 102.028 ± 0.002°
• γ: 90°
• Cell volume: 671.15 ± 0.04 ų
• Cell temperature: 90 ± 0.1 K
• Ambient diffraction temperature: 90 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0196
• Residual factor for significantly intense reflections: 0.019
• Weighted residual factors for significantly intense reflections: 0.0475
• Weighted residual factors for all reflections included in the refinement: 0.0479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No