Information card for entry 7156612

Structure parameters

• Common name: 4'-(4-nitrophenyl)spiro[indene-2,5'-[1,4,2]oxathiazol]-1(3H)-one-4'-oxide
• Formula: C16 H10 N2 O5 S
• Calculated formula: C16 H10 N2 O5 S
• Title of publication: Synthesis of 1,2,5-oxathiazole-S-oxides by 1,3-dipolar cycloadditions of nitrile oxides to α-oxo sulfines.
• Authors of publication: McCaw, Patrick G.; Khandavilli, U. B. Rao; Lawrence, Simon E.; Maguire, Anita R.; Collins, Stuart G.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 3
• Pages of publication: 622 - 638
• a: 7.552 ± 0.0011 Å
• b: 8.2283 ± 0.0011 Å
• c: 12.801 ± 0.0018 Å
• α: 74.726 ± 0.004°
• β: 86.674 ± 0.005°
• γ: 72.819 ± 0.004°
• Cell volume: 732.95 ± 0.18 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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: 0.0643
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1583
• Weighted residual factors for all reflections included in the refinement: 0.1729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No