Information card for entry 7107400

Structure parameters

• Formula: C18 H19 Cl N2 O2
• Calculated formula: C18 H19 Cl N2 O2
• SMILES: N1(C(=O)[C@@H]([C@@H]2C(=O)N(C3=CCCC[C@@]123)C)c1ccc(cc1)Cl)C.N1(C(=O)[C@H]([C@H]2C(=O)N(C3=CCCC[C@]123)C)c1ccc(cc1)Cl)C
• Title of publication: First domino radical cyclisation/Smiles rearrangement combination
• Authors of publication: Marc Pudlo; Ingrid Allart-Simon; Bernard Tinant; Stephane Gerard; Janos Sapi
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 2442
• a: 9.071 ± 0.003 Å
• b: 9.395 ± 0.003 Å
• c: 10.422 ± 0.003 Å
• α: 88.77 ± 0.02°
• β: 72.15 ± 0.02°
• γ: 77.04 ± 0.02°
• Cell volume: 822.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1853
• Weighted residual factors for all reflections included in the refinement: 0.1944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No