Information card for entry 4037188

Structure parameters

• Chemical name: Ethyl 4-(1-benzyl-1H-tetrazol-5-yl)-1-cyclohexyl-3-methylene-5-phenylpyrrolidine-2-carboxylate
• Formula: C28 H33 N5 O2
• Calculated formula: C28 H33 N5 O2
• SMILES: N1([C@@H](C(=C)[C@H]([C@H]1c1ccccc1)c1nnnn1Cc1ccccc1)C(=O)OCC)C1CCCCC1.N1([C@H](C(=C)[C@@H]([C@@H]1c1ccccc1)c1nnnn1Cc1ccccc1)C(=O)OCC)C1CCCCC1
• Title of publication: (1H-Tetrazol-5-yl)-Allenes: Building Blocks for Tetrazolyl Heterocycles.
• Authors of publication: Cardoso, Ana L.; Henriques, Marta S. C.; Paixão, José A; Pinho E Melo, Teresa M V D
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 19
• Pages of publication: 9028 - 9036
• a: 20.393 ± 0.0013 Å
• b: 23.8095 ± 0.0014 Å
• c: 10.623 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5158 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.1935
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1713
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No