Information card for entry 1518305

Structure parameters

• Formula: C12 H14 N2 O2 S
• Calculated formula: C12 H14 N2 O2 S
• SMILES: S=C1N[C@H]2OC[C@H](O)[C@H]2N1Cc1ccccc1
• Title of publication: Sustainable Synthesis of Thioimidazoles via Carbohydrate-Based Multicomponent Reactions.
• Authors of publication: Baumann, Marcus; Baxendale, Ian R.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 23
• Pages of publication: 6076
• a: 6.6247 ± 0.0004 Å
• b: 4.8406 ± 0.0003 Å
• c: 17.9155 ± 0.001 Å
• α: 90°
• β: 90.42 ± 0.002°
• γ: 90°
• Cell volume: 574.49 ± 0.06 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0354
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No