Information card for entry 7231100

Structure parameters

• Chemical name: 1-(1-tert-butyl-1H-tetrazol-5-yl)-2-(9H-fluoren-9-yl)-1,2,3,4-tetrahydroisoquinoline
• Formula: C1.61 H1.61 N0.3
• Calculated formula: C1.61194 H1.61194 N0.298507
• Title of publication: C‒H functionalization enabled stereoselective Ugi-azide reaction to α-tetrazolyl alicyclic amines
• Authors of publication: Haldar, Surajit; Saha, Subhajit; Mandal, Sumana; Jana, Chandan K.
• Journal of publication: Green Chemistry
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 15
• Pages of publication: 3463
• a: 11.3769 ± 0.0003 Å
• b: 17.6453 ± 0.0005 Å
• c: 11.4216 ± 0.0003 Å
• α: 90°
• β: 96.532 ± 0.002°
• γ: 90°
• Cell volume: 2277.99 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0622
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1581
• Weighted residual factors for all reflections included in the refinement: 0.1694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.442
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No