Information card for entry 7159659

Structure parameters

• Formula: C37 H33 Br N4 Ni O4
• Calculated formula: C37 H33 Br N4 Ni O4
• SMILES: Brc1cc2C[C@@H](NC(=O)c2cc1)C[C@@H]1[N]2=C(c3ccccc3)c3ccccc3N3[Ni]2(OC1=O)[N]1([C@H](C3=O)CCC1)Cc1ccccc1
• Title of publication: A synthetic route to artificial chiral α-amino acids featuring a 3,4-dihydroisoquinolone core through a Rh(III)-catalyzed functionalization of allyl groups in chiral Ni(II) complexes.
• Authors of publication: Arsenov, Mikhail A.; Stoletova, Nadezhda V.; Smol'yakov, Alexander F.; Savel'yeva, Tat'yana F.; Maleev, Victor I.; Loginov, Dmitry A.; Larionov, Vladimir A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 46
• Pages of publication: 9143 - 9149
• a: 11.837 ± 0.0018 Å
• b: 22.263 ± 0.004 Å
• c: 14.667 ± 0.002 Å
• α: 90°
• β: 91.31 ± 0.004°
• γ: 90°
• Cell volume: 3864.1 ± 1.1 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2411
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.1916
• Goodness-of-fit parameter for all reflections included in the refinement: 0.854
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No