Information card for entry 7154045

Structure parameters

• Formula: C22 H19 N O4
• Calculated formula: C22 H19 N O4
• SMILES: O1[C@@H](c2c3ccccc3oc2C[C@@H]1c1ccc(C#N)cc1)CC(=O)OCC.O1[C@H](c2c3ccccc3oc2C[C@H]1c1ccc(C#N)cc1)CC(=O)OCC
• 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: 8.2827 ± 0.0003 Å
• b: 8.325 ± 0.0003 Å
• c: 15.0662 ± 0.0007 Å
• α: 98.787 ± 0.002°
• β: 93.426 ± 0.002°
• γ: 114.758 ± 0.002°
• Cell volume: 923.4 ± 0.07 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7153969
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No