Information card for entry 7126067

Structure parameters

• Formula: C14 H10 Cl N S
• Calculated formula: C14 H10 Cl N S
• SMILES: S(c1ccccc1N)C#Cc1ccc(Cl)cc1
• Title of publication: Visible light initiated amino group ortho-directed copper(i)-catalysed aerobic oxidative C(sp)-S coupling reaction: synthesis of substituted 2-phenylbenzothiazoles via thia-Wolff rearrangement.
• Authors of publication: Reddy, Mandapati Bhargava; Anandhan, Ramasamy
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 26
• Pages of publication: 3781 - 3784
• a: 7.994 ± 0.0009 Å
• b: 5.8548 ± 0.0006 Å
• c: 25.946 ± 0.002 Å
• α: 90°
• β: 92.333 ± 0.01°
• γ: 90°
• Cell volume: 1213.4 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1275
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1397
• Weighted residual factors for all reflections included in the refinement: 0.1724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No