Information card for entry 7152859

Structure parameters

• Formula: C21 H24 N6 O
• Calculated formula: C21 H24 N6 O
• SMILES: O=C(NN1C(c2ccccc2CC1)c1nnnn1C(C)(C)C)c1ccccc1
• Title of publication: A three-component reaction of C,N-cyclic N'-acyl azomethine imines, isocyanides, and azide compounds: effective synthesis of 1,5-disubstituted tetrazoles with tetrahydroisoquinoline skeletons.
• Authors of publication: Soeta, Takahiro; Tamura, Kaname; Fujinami, Shuhei; Ukaji, Yutaka
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 13
• Pages of publication: 2168 - 2174
• a: 10.2116 ± 0.0007 Å
• b: 19.269 ± 0.001 Å
• c: 10.7192 ± 0.0007 Å
• α: 90°
• β: 113.424 ± 0.001°
• γ: 90°
• Cell volume: 1935.4 ± 0.2 ų
• Cell temperature: 123.2 K
• Ambient diffraction temperature: 123.2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.294
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No