Information card for entry 1508604

Structure parameters

• Formula: C15 H8 N2 O S
• Calculated formula: C15 H8 N2 O S
• SMILES: c12c(cccc1)nc(C(=O)c1ccc(cc1)C#N)s2
• Title of publication: A multipathway coupled domino strategy: metal-free oxidative cyclization for one-pot synthesis of 2-acylbenzothiazoles from multiform substrates.
• Authors of publication: Zhu, Yan-ping; Jia, Feng-cheng; Liu, Mei-cai; Wu, An-xin
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 17
• Pages of publication: 4414 - 4417
• a: 11.8531 ± 0.0009 Å
• b: 3.8032 ± 0.0003 Å
• c: 14.0323 ± 0.0011 Å
• α: 90°
• β: 106.483 ± 0.001°
• γ: 90°
• Cell volume: 606.58 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0279
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.264
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No