Information card for entry 7159860

Structure parameters

• Formula: C12 H10 N4 S
• Calculated formula: C12 H10 N4 S
• SMILES: S1C(=N\c2nccnc2)/N(C1)c1ccccc1
• Title of publication: Synthetic access to diverse thiazetidines <i>via</i> a one-pot microwave assisted telescopic approach and their interaction with biomolecules.
• Authors of publication: Rao, Ramdas Nishanth; Das, Soumyadip; Jacob, Kezia; Alam, Mohammed Mujahid; Balamurali, M. M.; Chanda, Kaushik
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 16
• Pages of publication: 3249 - 3261
• a: 9.7029 ± 0.0007 Å
• b: 10.6515 ± 0.0007 Å
• c: 11.9141 ± 0.0008 Å
• α: 77.212 ± 0.002°
• β: 73.407 ± 0.002°
• γ: 74.174 ± 0.002°
• Cell volume: 1121.49 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No