Information card for entry 1503768

Structure parameters

• Formula: C14 H11 N O S
• Calculated formula: C14 H11 N O S
• SMILES: S(c1oc2ccccc2n1)Cc1ccccc1
• Title of publication: Unexpected orthogonality of S-benzoxazolyl and S-thiazolinyl glycosides: application to expeditious oligosaccharide assembly.
• Authors of publication: Kaeothip, Sophon; Pornsuriyasak, Papapida; Rath, Nigam P.; Demchenko, Alexei V.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 799 - 802
• a: 4.6217 ± 0.0003 Å
• b: 11.4672 ± 0.0006 Å
• c: 21.6268 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1146.18 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0366
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No