Information card for entry 7159399

Structure parameters

• Formula: C32 H35 Cl O3 S2
• Calculated formula: C32 H35 Cl O3 S2
• SMILES: S1C2(SCC1)Oc1c(cccc1)[C@@H](c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)[C@@H]2C(=O)c1ccc(Cl)cc1.S1C2(SCC1)Oc1c(cccc1)[C@H](c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)[C@H]2C(=O)c1ccc(Cl)cc1
• Title of publication: Annulation of quinone methides with 2-benzylidene dithiolanes: synthesis of spirochroman dithiolanes.
• Authors of publication: Singh, Surya Pratap; Arora, Shivani; Bhardwaj, Prashant Kumar; Singh, Anand
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 24
• Pages of publication: 4962 - 4966
• a: 10.3448 ± 0.0006 Å
• b: 12.6474 ± 0.0007 Å
• c: 13.0332 ± 0.0008 Å
• α: 61.943 ± 0.002°
• β: 71.66 ± 0.002°
• γ: 74.099 ± 0.002°
• Cell volume: 1412.12 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No