Information card for entry 7213398

Structure parameters

• Formula: C13 H18 Br N2
• Calculated formula: C13 H18 Br N2
• SMILES: Brc1c([nH]nc1)C12CC3CC(C1)CC(C3)C2
• Title of publication: 3(5)-(1-Adamantyl)pyrazoles: chemistry and molecular structure †
• Authors of publication: Claramunt, Rosa María; López, Concepción; García, María de los Angeles; Pierrot, Marcel; Giorgi, Michel; Elguero, José
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2000
• Journal issue: 10
• Pages of publication: 2049
• a: 20.8303 ± 0.0009 Å
• b: 18.8385 ± 0.0009 Å
• c: 28.3817 ± 0.0009 Å
• α: 90 ± 0.01°
• β: 152.539 ± 0.001°
• γ: 90 ± 0.01°
• Cell volume: 5135.9 ± 0.4 ų
• Cell temperature: 298 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 all reflections: 0.0906
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for all reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections: 1.507
• Goodness-of-fit parameter for significantly intense reflections: 1.654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.654
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No