Information card for entry 7061500

Structure parameters

• Formula: C14 H17 N O
• Calculated formula: C14 H17 N O
• SMILES: O=C1/C(=C/Nc2ccc(cc2)C)CCCC1
• Title of publication: Neat synthesis of isothiazole compounds, and studies on their synthetic applications and photophysical properties
• Authors of publication: Bera, Anirban; Patra, Prasanta; Azad, Abulkalam; Ali, Sk Asraf; Manna, Susanta Kumar; Saha, Amit; Samanta, Shubhankar
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 24
• Pages of publication: 11685 - 11694
• a: 13.2601 ± 0.0017 Å
• b: 6.3866 ± 0.0008 Å
• c: 15.067 ± 0.0018 Å
• α: 90°
• β: 110.852 ± 0.004°
• γ: 90°
• Cell volume: 1192.4 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 4
• 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: 0.0573
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No