Information card for entry 1511869

Structure parameters

• Formula: C15 H13 Cl N2 O2 S
• Calculated formula: C15 H13 Cl N2 O2 S
• SMILES: S(=O)(=O)(n1c2cc(Cl)ccc2nc1C)c1ccc(cc1)C
• Title of publication: Iodobenzene catalyzed C-H amination of N-substituted amidines using m-chloroperbenzoic acid.
• Authors of publication: Alla, Santhosh Kumar; Kumar, Rapolu Kiran; Sadhu, Pradeep; Punniyamurthy, Tharmalingam
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 6
• Pages of publication: 1334 - 1337
• a: 14.7051 ± 0.0005 Å
• b: 12.7004 ± 0.0004 Å
• c: 7.9795 ± 0.0002 Å
• α: 90°
• β: 102.019 ± 0.002°
• γ: 90°
• Cell volume: 1457.59 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 0.891
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No