Information card for entry 2311188

Structure parameters

• Chemical name: 6-Chloro-3-[(dimethylamino)methylidene]thiochroman-4-one
• Formula: C12 H12 Cl N O S
• Calculated formula: C12 H12 Cl N O S
• SMILES: S1c2c(C(=O)C(=C\N(C)C)/C1)cc(Cl)cc2
• Title of publication: 6-Chloro-3-[(di-methyl-amino)-methyl-idene]thio-chroman-4-one.
• Authors of publication: Khan, Ashraf Y.; Fathima, Nikhath; Kalashetti, Mallikarjun B.; Begum, Noor Shahina; Khazi, I. M.
• Journal of publication: Acta crystallographica. Section E, Structure reports online
• Year of publication: 2013
• Journal volume: 69
• Journal issue: Pt 10
• Pages of publication: o1521
• a: 11.0031 ± 0.0003 Å
• b: 12.5937 ± 0.0003 Å
• c: 13.0787 ± 0.0003 Å
• α: 90°
• β: 100.255 ± 0.002°
• γ: 90°
• Cell volume: 1783.36 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No