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dc.contributor.author
Gaztañaga, Pablo Ernesto  
dc.contributor.author
Baggio, Ricardo Fortunato  
dc.contributor.author
Halac, Emilia Beatriz  
dc.contributor.author
Vega, Daniel Roberto  
dc.date.available
2021-01-12T18:59:07Z  
dc.date.issued
2019-04-09  
dc.identifier.citation
Gaztañaga, Pablo Ernesto; Baggio, Ricardo Fortunato; Halac, Emilia Beatriz; Vega, Daniel Roberto; Thermal, spectroscopic and structural analysis of a thermosalient phase transformation in tapentadol hydrochloride; Wiley Blackwell Publishing, Inc; Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials; 75; 2; 9-4-2019; 183-191  
dc.identifier.issn
2052-5192  
dc.identifier.uri
http://hdl.handle.net/11336/122528  
dc.description.abstract
Presented herein are detailed optical, thermal, spectroscopic and structural analyses of the phase transformation occurring in tapentadol hydrochloride (C14H24NO+·Cl−), a phenomenon already reported [Fischer et al. (2006); Patent: WO 2006000441 A2]. The thermal behaviour of the compound was studied using single-crystal X-ray diffraction, differential scanning calorimetry and Raman scattering measurements. The compound undergoes a first-order reversible phase transition at Theat = 318.0 (1) K, Tcool = 300.0 (1) K, as assessed by the coexistence of both phases in the vicinity of the transition and the abrupt changes observed in the unit-cell parameters with temperature. The process is accompanied by clear thermosalient behaviour, with a conspicuous movement of the samples. On cooling, the transformation leads from a P212121 symmetry (Z′ = 1) to P21, with an abrupt change in β [90 ↔ 94.78 (1)°] and duplication of the asymmetric unit contents (Z′ = 2). The main structural differences observed across the transition are extremely small, with almost no changes in the stronger, non-covalent interaction scheme involving the `conventional' (N—H…Cl, O—H…Cl) hydrogen bonds.  
dc.description.abstract
Presented herein are detailed optical, thermal, spectroscopic and structural analyses of the phase transformation occurring in tapentadol hydrochloride (C14H24NO+ Cl), a phenomenon already reported [Fischer et al. (2006); Patent: WO 2006000441 A2]. The thermal behaviour of the compound was studied using single-crystal X-ray diffraction, differential scanning calorimetry and Raman scattering measurements. The compound undergoes a first-order reversible phase transition at Theat = 318.0 (1) K, Tcool = 300.0 (1) K, as assessed by the coexistence of both phases in the vicinity of the transition and the abrupt changes observed in the unit-cell parameters with temperature. The process is accompanied by clear thermosalient behaviour, with a conspicuous movement of the samples. On cooling, the transformation leads from a P212121 symmetry (Z0 = 1) to P21, with an abrupt change in [90 $ 94.78 (1) ] and duplication of the asymmetric unit contents (Z0 = 2). The main structural differences observed across the transition are extremely small, with almost no changes in the stronger, non-covalent interaction scheme involving the ‘conventional’ (N—HCl, O— HCl) hydrogen bonds.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
Wiley Blackwell Publishing, Inc  
dc.rights
info:eu-repo/semantics/restrictedAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
FIRST-ORDER PHASE TRANSFORMATION  
dc.subject
STRUCTURAL RELATIONSHIPS  
dc.subject
THERMOSALIENT BEHAVIOUR  
dc.subject.classification
Física de los Materiales Condensados  
dc.subject.classification
Ciencias Físicas  
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS  
dc.title
Thermal, spectroscopic and structural analysis of a thermosalient phase transformation in tapentadol hydrochloride  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2021-01-08T14:16:56Z  
dc.identifier.eissn
2052-5206  
dc.journal.volume
75  
dc.journal.number
2  
dc.journal.pagination
183-191  
dc.journal.pais
Reino Unido  
dc.description.fil
Fil: Gaztañaga, Pablo Ernesto. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de San Martín. Escuela de Ciencia y Tecnología; Argentina  
dc.description.fil
Fil: Baggio, Ricardo Fortunato. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina  
dc.description.fil
Fil: Halac, Emilia Beatriz. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina. Universidad Nacional de San Martín. Escuela de Ciencia y Tecnología; Argentina  
dc.description.fil
Fil: Vega, Daniel Roberto. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina. Universidad Nacional de San Martín. Escuela de Ciencia y Tecnología; Argentina  
dc.journal.title
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1107/S2052520619001148  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://scripts.iucr.org/cgi-bin/paper?S2052520619001148  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/abs/10.1107/S2052520619001148