Information card for entry 7154047

Structure parameters

• Formula: C29 H26 N2 O5 S
• Calculated formula: C29 H26 N2 O5 S
• SMILES: [C@H]1(Cc2c(c3c(cccc3)n2S(=O)(=O)c2ccc(cc2)C)[C@H](CC(=O)OCC)O1)c1ccc(cc1)C#N.[C@@H]1(Cc2c(c3c(cccc3)n2S(=O)(=O)c2ccc(cc2)C)[C@@H](CC(=O)OCC)O1)c1ccc(cc1)C#N
• Title of publication: Stereoselective synthesis of C-fused pyranoindoles, pyranobenzofurans and pyranobenzothiophene scaffolds using oxa-Pictet-Spengler type reaction of vinylogous carbonates.
• Authors of publication: Gharpure, Santosh J.; Prasath, V.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 37
• Pages of publication: 7397 - 7409
• a: 8.1294 ± 0.0004 Å
• b: 8.2212 ± 0.0004 Å
• c: 19.5982 ± 0.001 Å
• α: 87.31 ± 0.002°
• β: 87.214 ± 0.002°
• γ: 82.233 ± 0.002°
• Cell volume: 1295.19 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0641
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7153971
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No