Information card for entry 1502317

Structure parameters

• Formula: C23 H25 N O5 S
• Calculated formula: C23 H25 N O5 S
• SMILES: S(=O)(=O)(n1c2c([C@H](/C=C/c3ccccc3)[C@H](OC2)[C@H](O)COC)c2c1cccc2)C
• Title of publication: A cycloisomerization/Friedel-Crafts alkylation strategy for the synthesis of pyrano[3,4-b]indoles.
• Authors of publication: Medeiros, Matthew R.; Schaus, Scott E.; Porco, Jr, John A
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 15
• Pages of publication: 4012 - 4015
• a: 13.8192 ± 0.0006 Å
• b: 5.693 ± 0.0002 Å
• c: 14.7334 ± 0.0006 Å
• α: 90°
• β: 116.69 ± 0.001°
• γ: 90°
• Cell volume: 1035.61 ± 0.07 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: 0.0235
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.0611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No