Information card for entry 1503815

Structure parameters

• Formula: C21 H15 N O S
• Calculated formula: C21 H15 N O S
• SMILES: s1n(c2ccccc2c1=O)C=C(c1ccccc1)c1ccccc1
• Title of publication: Unexpected formation of 2,1-benzisothiazol-3-ones from oxathiolano ketenimines: a rare tandem process.
• Authors of publication: Alajarin, Mateo; Bonillo, Baltasar; Sanchez-Andrada, Pilar; Vidal, Angel; Bautista, Delia
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 1365 - 1368
• a: 9.4504 ± 0.0004 Å
• b: 10.081 ± 0.0004 Å
• c: 17.013 ± 0.0007 Å
• α: 90°
• β: 91.039 ± 0.002°
• γ: 90°
• Cell volume: 1620.55 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No