Information card for entry 1506160

Structure parameters

• Formula: C18 H17 N O S
• Calculated formula: C19 H17 N O S
• SMILES: S1c2c(c3c(cccc3)n2C)C2(Cc3c(cccc3)O2)CC1
• Title of publication: Regioselective unusual formation of spirocyclic 4-{2'-benzo(2',3'-dihydro)furo}- 9-methyl-2,3,9-trihydrothiopyrano[2,3-b]indole by 4-exo-trig aryl radical cyclization and rearrangement.
• Authors of publication: Majumdar, K. C.; Alam, S.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 18
• Pages of publication: 4059 - 4062
• a: 5.6494 ± 0.0001 Å
• b: 20.1371 ± 0.0002 Å
• c: 13.3458 ± 0.0002 Å
• α: 90°
• β: 93.685 ± 0.001°
• γ: 90°
• Cell volume: 1515.11 ± 0.04 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No