Information card for entry 1514487

Structure parameters

• Chemical name: 2-phenyl-3-(α-hydroxy-paramethylbenzyl)-6,7-dihydro-5H-pyrrolo[2,1- c][1,2,4]triazol-2-ium chloride deuterohydrate
• Formula: C19 H20 Cl D2 N3 O2
• Calculated formula: C19 H20 Cl D2 N3 O2
• SMILES: [Cl-].OC(c1n2CCCc2n[n+]1c1ccccc1)c1ccc(cc1)C.O([2H])[2H]
• Title of publication: Mechanistic insights into the triazolylidene-catalysed Stetter and benzoin reactions: role of the N-aryl substituent
• Authors of publication: Collett, Christopher J.; Massey, Richard S.; Maguire, Oliver R.; Batsanov, Andrei S.; O'Donoghue, AnnMarie C.; Smith, Andrew D.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 1514
• a: 19.2697 ± 0.0016 Å
• b: 9.5129 ± 0.0008 Å
• c: 19.6896 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3609.3 ± 0.5 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1355
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 0.905
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No