Information card for entry 4021448

Structure parameters

• Formula: C13 H17 N O2 S
• Calculated formula: C13 H17 N O2 S
• SMILES: S(=O)(N[C@H]1c2c(C(=O)C1)cccc2)C(C)(C)C
• Title of publication: Stereoselective Synthesis of 3-Aminoindan-1-ones and Subsequent Incorporation into HIV-1 Protease Inhibitors
• Authors of publication: Anna Arefalk; Johan Wannberg; Mats Larhed; Anders Hallberg
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 1265 - 1268
• a: 11.079 ± 0.001 Å
• b: 11.079 ± 0.002 Å
• c: 9.666 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1027.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.1477
• Residual factor for significantly intense reflections: 0.0974
• Weighted residual factors for significantly intense reflections: 0.1631
• Weighted residual factors for all reflections included in the refinement: 0.1995
• Goodness-of-fit parameter for all reflections included in the refinement: 0.781
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No