Information card for entry 4517187

Structure parameters

• Formula: C27 H24 N4 O S
• Calculated formula: C27 H24 N4 O S
• SMILES: S1/C(N(c2ccccc2)CC1)=C(\c1n(Cc2ccc(OC)cc2)c2c(n1)cc(C)cc2)C#N
• Title of publication: One-Pot Synthesis of Unsymmetrical Bis-Heterocycles: Benzimidazole-, Benzoxazole-, and Benzothiazole-Linked Thiazolidines.
• Authors of publication: Lu, Hsueh-Yuan; Barve, Indrajeet J.; Selvaraju, Manikandan; Sun, Chung-Ming
• Journal of publication: ACS combinatorial science
• Year of publication: 2019
• a: 15.9136 ± 0.0005 Å
• b: 8.7495 ± 0.0003 Å
• c: 17.2835 ± 0.0006 Å
• α: 90°
• β: 112.471 ± 0.001°
• γ: 90°
• Cell volume: 2223.77 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0411
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.188
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No