Information card for entry 1543030

Structure parameters

• Formula: C10 H12 B N O4 S
• Calculated formula: C10 H12 B N O4 S
• SMILES: S1C[C@@H]2[NH]3[B@](OC2=O)(O)c2ccccc2[C@@H]13.O
• Title of publication: Fast and selective labeling of N-terminal cysteines at neutral pH via thiazolidino boronate formation.
• Authors of publication: Bandyopadhyay, Anupam; Cambray, Samantha; Gao, Jianmin
• Journal of publication: Chemical science
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 7
• Pages of publication: 4589 - 4593
• a: 5.8323 ± 0.0004 Å
• b: 6.989 ± 0.0004 Å
• c: 13.7431 ± 0.0009 Å
• α: 97.28 ± 0.002°
• β: 98.85 ± 0.002°
• γ: 91.576 ± 0.002°
• Cell volume: 548.43 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0261
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No