Information card for entry 7231101

Structure parameters

• Chemical name: (S)-2-(9H-fluoren-9-yl)-1,2,3,4-tetrahydro-6,7-dimethoxy-1-(1-((R)-1-phenylethyl)-1H-tetrazol-5-yl)isoquinoline
• Formula: C33 H31 N5 O2
• Calculated formula: C33 H31 N5 O2
• 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: 9.5012 ± 0.001 Å
• b: 15.8064 ± 0.0015 Å
• c: 18.7456 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2815.2 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No