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Blatova, Olga A.; Блатов, В. А.; Сережкин, В. Н.

doi:10.1023/a:1021842917491

Cited by 33 publications

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“…The topology of the hydrogen-bonded structures was determined and classified with the programs ADS and IsoTest of the TOPOS package (Blatov, 2006) in the manner described by Baburin & Blatov (2007).…”

Section: Figurementioning

confidence: 99%

“…CrysAlis PRO (Rigaku OD, 2015); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015b); molecular graphics: XP in SHELXTL (Sheldrick, 2008), Mercury (Macrae et al, 2006) and TOPOS (Blatov, 2006); software used to prepare material for publication: PLATON (Spek, 2009), publCIF (Westrip, 2010) and TOPOS (Blatov, 2006). …”

Section: Figurementioning

confidence: 99%

“…An alternative refinement of a disorder model with a split C30 position was attempted, but resulted in a few unreasonably short intramolecular HÁ Á ÁH distances for the minor disorder fragment. This feature could not be eliminated even with the aplication of a suitable anti-bumping restraint.The topology of the hydrogen-bonded structures was determined and classified with the programs ADS and IsoTest of the TOPOS package (Blatov, 2006) in the manner described by Baburin & Blatov (2007). …”

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Naloxegol hydrogen oxalate displaying a hydrogen-bonded layer structure

et al. 2018

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In the salt (5 ,6 )-6- [(2,5,8,11,14,17,20-heptaoxadocosan-22-yl)oxy]-3,14-dihydroxy-17-(prop-2-en-1-yl)-4,5-epoxymorphinan-17-ium hydrogen oxalate, C 34 H 54 NO 11 + ÁC 2 HO 4 À the polyether unit of the naloxegol cation adopts the shape of a squashed open letter 'O'. In the crystal, the hydrogen oxalate anions are linked into a chain by O-HÁ Á ÁO hydrogen bonds. Each naloxegol unit is hydrogen bonded to three hydrogen oxalate ions via two O-HÁ Á ÁO and one N-HÁ Á ÁO interactions. The resulting hydrogen-bonded two-dimensional layer structure is 3,5-connected and has the 3,5 L50 topology. Chemical contextNaloxegol {(5 ,6 )-17-allyl-6- [(20-hydroxy-3,6,9,12,15,18-hexaoxaicos-1-yl)oxy]-4,5-epoxymorphinan-3,14-diol} is a pegylated derivative of naloxone which serves as a peripherally acting m-opioid receptor antagonist. This compound was developed for the oral treatment of opioid-induced constipation in adults with chronic non-cancer pain, and is currently marketed under the trade name Movantik by AstraZeneca. Å slund et al. (2012) have described two forms, denoted as A and B, of naloxegol oxalate. Form B was reported as showing 'a sharp endothermic peak at 92.5 C' (365.5 K) in the DSC thermogram with a heat of fusion of Á fus H = 96.1 J g À1 (71.29 kJ mol À1 ). Herein we report the crystal structure of naloxegol hydrogen oxalate (I) (C 34 H 54 NO 11 + C 2 HO 4 À ), which is identical with form B described by Å slund et al. (2012). The unequivocal identity with form B is evidenced by the match of the X-ray powder diffraction data and the good agreement of the melting data [T fus(onset) = 363.9 AE 0.3 K, T fus(peak) = 366.7 AE 0.3 K, Á fus H = 70.4 AE 0.6 kJ mol À1 ] with those reported by Å slund et al. Structural commentaryThe geometry of the morphine scaffold in the title structure (I) is very similar to that of the parent molecule in the naloxone hydrochloride dihydrate structure (Klein et al., 1987), except for the conformation of the cyclohexyl ring (C2-C6/C11) (Figs. ISSN 2056-9890 1 and 2). In (I), the puckering parameters for this ring of q = 85.3 (2) and = 76.6 (3) indicate a conformation between boat and twist boat (Cremer & Pople, 1975;Boeyens, 1978). The conformation of the 2-propenyl group at N8 is characterised by the torsion angle N8-C43-C44-C45 of 133.6 (4) , which differs substantially from the corresponding value, À96.2 , in the naloxone hydrochloride dihydrate. The polyether unit adopts the shape of a squashed open letter O. Using the nomenclature for torsion angles recommended by Markley et al. (1998), the conformation of the fragment (C3, O19-C41) can be described by the sequenceAll O-C-C-O angles are gauche except for O25-C26-C27-O28. Six consecutive gauchetype torsion angles are associated with a 180 turn within the chain section (C26-O34) ( Fig. 1, Table 1). The hydrogen oxalate anion displays a twisted conformation with a torsion angle O1O-C2O-C4O-O5O of À143.3 (3) . Supramolecular featuresThe naloxegol cation contains one NH group and two OH groups, which can serve as hydrogen-bond don...

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Section: Figurementioning

confidence: 99%

Section: Figurementioning

confidence: 99%

mentioning

confidence: 99%

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Naloxegol hydrogen oxalate displaying a hydrogen-bonded layer structure

et al. 2018

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“…If using topology to analyze the structure, each SBU could be regarded as a 6-connector node and the L 2− ligand as a 3-connector node, and thus, the resultant structure of 2 could be simplified as a binodal (3,6)-connected 2D kgd network with (4 3 ) 2 (4 6 .6 6 .8 3 ) topology (Fig. 2c) [27].…”

Section: Structural Description Of [Zn(l)] (2)mentioning

confidence: 99%

Cu(II) and Zn(II) Complexes with an N- and O-Donor Ligand: Structural Characterization, Jahn-Teller Effect and Fluorescence

Kuai

Cheng

Zhu

2013

Zeitschrift Für Naturforschung B

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Cu(II) and Zn(II) salts react with 5-(1H-benzotriazol-1-ylmethyl)isophthalic acid (H 2 L) under hydrothermal conditions to yield two new complexes [Cu(L)(DMF)(H 2 O)] (1) and [Zn(L)] (2) [DMF = N,N-dimethylformamide], which have been characterized by single-crystal and powder Xray diffraction, IR, elemental and thermogravimetric analyses. As a result, 1 shows a chain structure, further linked together by hydrogen bonding and π-π interactions to give rise to a 3D supramolecular framework. Complex 2 is a binodal (3,6)-connected 2D kgd network with (4 3 ) 2 (4 6 .6 6 .8 3 ) topology. The influential factors of synthetic strategies on coordination modes of the ligand and structures of the resulting complexes are embodied in the study. Significantly, 1 has structural features consistent with the Jahn-Teller effect. Furthermore, the fluorescence properties of 2 were preliminarily investigated.

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“…The structure of 1 can thus be simplified as a uninodal 3-connected 2D fes network with (4.8 2 ) topology (Fig. 1d) [15].…”

Section: Structural Description Of [Zn(l)(h 2 O)]·2h 2 O (1)mentioning

confidence: 99%

Syntheses, Structural Characterization and Fluorescence of Zn(II) and Cd(II) Polymers from 5-(Pyridin-2-ylmethylamino)isophthalic acid

Cheng

Zhu

Kuai

2013

Zeitschrift Für Naturforschung B

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The hydrothermal reaction of Zn(II) nitrate with 5-(pyridin-2-ylmethylamino)isophthalic acid (H 2 L) yields the complex [Zn(L)(H 2 O)]·2H 2 O (1). When 2,2 -bipyridine (bpy) as auxiliary ligand and Cd(II) nitrate were used in the alkaline reaction system, [Cd(L)(H 2 O)(bpy)]·3H 2 O (2) was obtained. Complexes 1 and 2 have been characterized by single-crystal and powder X-ray diffraction, IR, elemental and thermogravimetric analyses. Complex 1 shows a 2D fes network structure with uninodal 3-connected (4.8 2 ) topology, which is further linked by hydrogen bonding to give rise to a 3D supramolecular framework; complex 2 displays a chain structure. Interestingly, tetranuclear water clusters were generated in 1, which are interlinked to fabricate a water chain structure. The fluorescence properties of 1 and 2 were investigated.

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Cited by 33 publications

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Naloxegol hydrogen oxalate displaying a hydrogen-bonded layer structure

Naloxegol hydrogen oxalate displaying a hydrogen-bonded layer structure

Cu(II) and Zn(II) Complexes with an N- and O-Donor Ligand: Structural Characterization, Jahn-Teller Effect and Fluorescence

Syntheses, Structural Characterization and Fluorescence of Zn(II) and Cd(II) Polymers from 5-(Pyridin-2-ylmethylamino)isophthalic acid

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