Information card for entry 7153970

Structure parameters

• Formula: C21 H26 O4
• Calculated formula: C21 H26 O4
• SMILES: c1cccc2c3[C@H](CC(=O)OCC)O[C@@H](Cc3oc12)C1CCCCC1.c1cccc2c3[C@@H](CC(=O)OCC)O[C@H](Cc3oc12)C1CCCCC1
• 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: 13.687 ± 0.0005 Å
• b: 8.3874 ± 0.0003 Å
• c: 17.8893 ± 0.0006 Å
• α: 90°
• β: 112.109 ± 0.002°
• γ: 90°
• Cell volume: 1902.66 ± 0.12 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0895
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.1798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No