Information card for entry 1559434

Structure parameters

• Formula: C9 H15 Cl3 N2 O S
• Calculated formula: C9 H15 Cl3 N2 O S
• SMILES: ClC(Cl)(Cl)CC[C@@H](NS(=O)C(C)(C)C)C#N
• 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: 5.8041 ± 0.0009 Å
• b: 9.6514 ± 0.0014 Å
• c: 12.3924 ± 0.0018 Å
• α: 90°
• β: 102.123 ± 0.002°
• γ: 90°
• Cell volume: 678.71 ± 0.17 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 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: 0.0201
• Residual factor for significantly intense reflections: 0.0191
• Weighted residual factors for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections included in the refinement: 0.0471
• 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