Information card for entry 1544357

Structure parameters

• Formula: C18 H21 Br N2 O3
• Calculated formula: C18 H21 Br N2 O3
• SMILES: Brc1ccc(cc1)C(=O)[C@@]1(N(CCCC1)C(=O)OC(C)(C)C)C#N
• Title of publication: Highly enantioselective metallation‒substitution alpha to a chiral nitrile
• Authors of publication: Sadhukhan, Arghya; Hobbs, Melanie C.; Meijer, Anthony J. H. M.; Coldham, Iain
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 1436
• a: 8.8396 ± 0.0003 Å
• b: 17.5572 ± 0.0007 Å
• c: 11.6494 ± 0.0004 Å
• α: 90°
• β: 94.347 ± 0.002°
• γ: 90°
• Cell volume: 1802.77 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1283
• Residual factor for significantly intense reflections: 0.0825
• Weighted residual factors for significantly intense reflections: 0.2026
• Weighted residual factors for all reflections included in the refinement: 0.2326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No