Information card for entry 1529281

Structure parameters

• Formula: C24 H21 N O4 S
• Calculated formula: C24 H21 N O4 S
• SMILES: S(=O)(=O)(N1C(/C=C/c2ccccc2)(C(=O)c2c1cccc2)C)c1cc(OC)ccc1
• Title of publication: Rh(III)-Catalyzed [4 + 1] Annulations of 2-Hydroxy- and 2-Aminobenzaldehydes with Allenes: A Simple Method toward 3-Coumaranones and 3-Indolinones.
• Authors of publication: Kuppusamy, Ramajayam; Gandeepan, Parthasarathy; Cheng, Chien-Hong
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 15
• Pages of publication: 3846 - 3849
• a: 17.7457 ± 0.0008 Å
• b: 5.8725 ± 0.0003 Å
• c: 20.1502 ± 0.0009 Å
• α: 90°
• β: 103.189 ± 0.001°
• γ: 90°
• Cell volume: 2044.5 ± 0.17 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No