Information card for entry 1546551

Structure parameters

• Chemical name: Methyl 2-cyano-2-(1,3-dithian-2-ylidene)acetate
• Formula: C8 H9 N O2 S2
• Calculated formula: C8 H9 N O2 S2
• SMILES: S1C(=C(C(=O)OC)C#N)SCCC1
• Title of publication: Methyl 2-cyano-2-(1,3-dithian-2-ylidene)acetate
• Authors of publication: Hamdouni, Noudjoud; Boudjada, Ali; Meinnel, Jean; Fiala, Abdelali; Brahim Ladouani, Hayet; Lemallem, Salah Eddine
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 7
• Pages of publication: x171018
• a: 7.4927 ± 0.0006 Å
• b: 15.2501 ± 0.0019 Å
• c: 8.5522 ± 0.0009 Å
• α: 90°
• β: 94.923 ± 0.009°
• γ: 90°
• Cell volume: 973.61 ± 0.18 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.114
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes