Information card for entry 4024150

Structure parameters

• Formula: C7 H5 N O S
• Calculated formula: C7 H5 N O S
• SMILES: S=C1Nc2ccccc2O1
• Title of publication: Versatile Synthesis and Mechanism of Activation of S-Benzoxazolyl Glycosides
• Authors of publication: Medha N. Kamat; Nigam P. Rath; Alexei V. Demchenko
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 6938 - 6946
• a: 4.3258 ± 0.0002 Å
• b: 8.982 ± 0.0004 Å
• c: 8.4721 ± 0.0004 Å
• α: 90°
• β: 90.594 ± 0.003°
• γ: 90°
• Cell volume: 329.16 ± 0.03 ų
• Cell temperature: 165 ± 2 K
• Ambient diffraction temperature: 165 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No