Information card for entry 4036602

Structure parameters

• Formula: C24 H17 N O2 S
• Calculated formula: C24 H17 N O2 S
• SMILES: c12ccccc1nc(c1cccc3c1OC(=O)C(=C)C3c1ccccc1C)s2
• 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: 9.4196 ± 0.0002 Å
• b: 20.2974 ± 0.0005 Å
• c: 10.6385 ± 0.0003 Å
• α: 90°
• β: 114.597 ± 0.001°
• γ: 90°
• Cell volume: 1849.44 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0509
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No