Information card for entry 4133530

Structure parameters

• Formula: C23 H24 Cl Fe N3 O
• Calculated formula: C23 H24 Cl Fe N3 O
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[c]1([cH]5[cH]6[cH]7[cH]81)c1nnn(c1)[C@](CCc1ccccc1)(CCl)CO
• Title of publication: Catalytic Regio- and Enantioselective Haloazidation of Allylic Alcohols.
• Authors of publication: Seidl, Frederick J.; Min, Chang; Lopez, Jovan A.; Burns, Noah Z.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 46
• Pages of publication: 15646 - 15650
• a: 7.2168 ± 0.0002 Å
• b: 10.3152 ± 0.0003 Å
• c: 14.2483 ± 0.0004 Å
• α: 90°
• β: 95.891 ± 0.002°
• γ: 90°
• Cell volume: 1055.08 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.053
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No