Information card for entry 2203353

Structure parameters

• Formula: C16 H22 N2 O6 S
• Calculated formula: C16 H22 N2 O6 S
• SMILES: S(=O)(=O)(N([C@H](C(=O)OC)CC(C)C)CC=C)c1c(N(=O)=O)cccc1
• Title of publication: <i>N</i>-Allyl-<i>N</i>-(2-nitrobenzenesulfonyl)-<small>L</small>-leucine methyl ester
• Authors of publication: Laurent F. Bornaghi; Sally-Ann Poulsen; Peter C. Healy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: o383 - o385
• a: 15.7515 ± 0.0015 Å
• b: 8.2452 ± 0.0017 Å
• c: 15.673 ± 0.002 Å
• α: 90°
• β: 110.153 ± 0.009°
• γ: 90°
• Cell volume: 1910.9 ± 0.5 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes