Information card for entry 4032402

Structure parameters

• Formula: C10 H8 N2 O2 S
• Calculated formula: C10 H8 N2 O2 S
• SMILES: C1S(C(C(=O)c2cc(ccc12)C)=N#N)=O
• Title of publication: Synthesis of Cyclic α-Diazo-β-keto Sulfoxides in Batch and Continuous Flow.
• Authors of publication: McCaw, Patrick G.; Buckley, Naomi M.; Eccles, Kevin S.; Lawrence, Simon E.; Maguire, Anita R.; Collins, Stuart G.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 7
• Pages of publication: 3666 - 3679
• a: 4.5638 ± 0.001 Å
• b: 7.0494 ± 0.0016 Å
• c: 15.476 ± 0.004 Å
• α: 95.825 ± 0.005°
• β: 95.748 ± 0.005°
• γ: 99.306 ± 0.006°
• Cell volume: 485.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No