Information card for entry 4036604

Structure parameters

• Formula: C26 H21 N O2 S
• Calculated formula: C26 H21 N O2 S
• SMILES: CC(c1ccc(c2c3cccc(c4nc5c(cccc5)s4)c3oc(=O)c2C)cc1)C
• Title of publication: One-Pot Synthesis of Benzothiazole-Tethered Chromanones/Coumarins via Claisen Rearrangement Using the Solid State Melt Reaction.
• Authors of publication: Bakthadoss, Manickam; Selvakumar, Raman
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 8
• Pages of publication: 3391 - 3399
• a: 8.7107 ± 0.0002 Å
• b: 10.3413 ± 0.0003 Å
• c: 11.8345 ± 0.0003 Å
• α: 95.821 ± 0.002°
• β: 97.715 ± 0.002°
• γ: 93.79 ± 0.002°
• Cell volume: 1047.51 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0871
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1978
• Weighted residual factors for all reflections included in the refinement: 0.2141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No