Information card for entry 7056844

Structure parameters

• Chemical name: 2-((1-(2,6-dimethylphenyl)-1H-tetrazol-5-yl)methyl)-2,3,4,9-tetrahydro-1H-2l4-pyrido[3,4-b]indole
• Formula: C21 H23 N6
• Calculated formula: C21 H23 N6
• SMILES: C1Cc2c3ccccc3[nH]c2CN1Cc1n(c2c(cccc2C)C)nnn1
• Title of publication: Synthesis of 1′-tetrazolylmethyl-spiro[pyrrolidine-3,3′-oxindoles] via two coupled one-pot processes Ugi-azide/Pictet‒Spengler and oxidative spiro-rearrangement
• Authors of publication: Alvarez-Rodríguez, Nancy V.; Islas-Jácome, Alejandro; Rentería-Gómez, Angel; Cárdenas-Galindo, Luis E.; Unnamatla, M. V. Basavanag; Gámez-Montaño, Rocío
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 3
• Pages of publication: 1600
• a: 8.22814 ± 0.00016 Å
• b: 32.213 ± 0.0005 Å
• c: 7.46549 ± 0.00015 Å
• α: 90°
• β: 109.201 ± 0.002°
• γ: 90°
• Cell volume: 1868.67 ± 0.06 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 3
• 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: 0.0554
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No