Information card for entry 7155031

Structure parameters

• Formula: C25 H20 N O S
• Calculated formula: C25 H20 N O S
• SMILES: S1[C@@H](c2n(C[C@H]1c1ccccc1)c1ccccc1c2C)c1ccc(cc1)OC
• Title of publication: Stereoselective synthesis of thiazino[4,3-a]indoles using the thia-Pictet-Spengler reaction of indoles bearing N-tethered thiols and vinylogous thiocarbonates.
• Authors of publication: Gharpure, Santosh J.; Nanda, Santosh K.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 5586 - 5590
• a: 8.0511 ± 0.001 Å
• b: 13.583 ± 0.016 Å
• c: 9.587 ± 0.011 Å
• α: 90°
• β: 109.73 ± 0.019°
• γ: 90°
• Cell volume: 986.9 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0952
• Residual factor for significantly intense reflections: 0.0867
• Weighted residual factors for significantly intense reflections: 0.2299
• Weighted residual factors for all reflections included in the refinement: 0.2389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No