Information card for entry 7153474

Structure parameters

• Formula: C18 H12 Br N5 O
• Calculated formula: C18 H12 Br N5 O
• SMILES: Brc1ccc(cc1)C(=O)C[C@@H]1c2ccccc2n2c([C@H]1C#N)nnn2.Brc1ccc(cc1)C(=O)C[C@H]1c2ccccc2n2c([C@@H]1C#N)nnn2
• Title of publication: The organocatalytic two-step synthesis of diversely functionalized tricyclic tetrazoles.
• Authors of publication: Huang, Xiong; Li, Ping; Li, Xin-Sheng; Xu, Dong-Cheng; Xie, Jian-Wu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 20
• Pages of publication: 4527 - 4529
• a: 6.76 ± 0.003 Å
• b: 7.753 ± 0.004 Å
• c: 15.097 ± 0.007 Å
• α: 85.324 ± 0.018°
• β: 83.591 ± 0.017°
• γ: 77.658 ± 0.017°
• Cell volume: 766.8 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1543
• Weighted residual factors for all reflections included in the refinement: 0.1976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No