Information card for entry 7159658

Structure parameters

• Formula: C12 H13 Cl N2 O3
• Calculated formula: C12 H13 Cl N2 O3
• 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: 21.16 ± 0.008 Å
• b: 5.022 ± 0.002 Å
• c: 21.185 ± 0.008 Å
• α: 90°
• β: 119.93 ± 0.02°
• γ: 90°
• Cell volume: 1951 ± 1.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.2453
• Residual factor for significantly intense reflections: 0.148
• Weighted residual factors for significantly intense reflections: 0.2933
• Weighted residual factors for all reflections included in the refinement: 0.3466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No