Information card for entry 4025159

Structure parameters

• Formula: C15 H17 N O2 S
• Calculated formula: C15 H17 N O2 S
• SMILES: S=C1N[C@H](/C(=C\C(=O)O)c2c1cccc2)[C@H](CC)C
• Title of publication: X-ray Diffraction, Solution Structure, and Computational Studies on Derivatives of (3-sec-Butyl-2,3-dihydro-1H-isoquinolin-4-ylidene)acetic Acid: Compounds with Activity as Calpain Inhibitors
• Authors of publication: Mercedes Alonso; Roberto Chicharro; Carlos Miranda; Vicente J. Arán; Miguel A. Maestro; Bernardo Herradón
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 342 - 352
• a: 6.0434 ± 0.0006 Å
• b: 14.1658 ± 0.0015 Å
• c: 16.4204 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1405.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1285
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.2253
• Weighted residual factors for all reflections included in the refinement: 0.2655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No