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Pregled bibliografske jedinice broj: 300305

Conformation and hydrogen bonds in benzyl 1'-carboxy-1-ferrocene-carbamate monohydrate


Cetina, Mario; Nagl, Antun; Barišić, Lidija; Rapić, Vladimir
Conformation and hydrogen bonds in benzyl 1'-carboxy-1-ferrocene-carbamate monohydrate // Sixteenth Croatian-Slovenian Crystallographic Meeting : abstracts / Cetina, Mario ; Popović, Stanko ; Skoko, Željko ; Šantić, Ana ; Štefanić, Zoran (ur.).
Zagreb: Croatian Academy of Sciencies and Arts ; Croatian Crystallographic Association, 2007. str. 19-19 (predavanje, nije recenziran, sažetak, znanstveni)


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Naslov
Conformation and hydrogen bonds in benzyl 1'-carboxy-1-ferrocene-carbamate monohydrate

Autori
Cetina, Mario ; Nagl, Antun ; Barišić, Lidija ; Rapić, Vladimir

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
Sixteenth Croatian-Slovenian Crystallographic Meeting : abstracts / Cetina, Mario ; Popović, Stanko ; Skoko, Željko ; Šantić, Ana ; Štefanić, Zoran - Zagreb : Croatian Academy of Sciencies and Arts ; Croatian Crystallographic Association, 2007, 19-19

Skup
Croatian-Slovenian Crystallographic Meeting (16 ; 2007)

Mjesto i datum
Petrčane, Hrvatska, 13.-17.06.2007

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Nije recenziran

Ključne riječi
derivatives of 1'-aminoferrocene-1-carboxylic acid; ferrocenyl moiety conformation; hydrogen bonds

Sažetak
Helically chiral peptide derivatives of 1'-aminoferrocene-1-carboxylic acid (Fca) was described in our previous work [1, 2]. Fca act as a turn mimetic in oligopeptide derivatives which contains antiparallel peptide strands stabilized by intramolecular hydrogen bonds. Here we present crystal and molecular structure of benzyl 1'-carboxy-1-ferrocene-carbamate monohydrate. Benzyl 1'-carboxy-1-ferrocene-carbamate (N-Cbz-Fca) crystallized with one water molecule in the asymmetric unit. The cyclopentadienyl rings in ferrocenyl moiety adopt an eclipsed conformation. The values of the corresponding C-Cg_1-Cg_2-C pseudo-torsion angles, defined by joining two eclipsing cyclopentadienyl carbon atoms through the ring centroids (Cg), range from -0.26(17) to -0.79(15)^o. The planes of the cyclopentadienyl ring substituents are nearly parallel ; the dihedral angle between the mean planes of the C6/C19/O3/O4 and C1/N1/C11/O1/O2 atoms is 4.39(10)^o. One N-H...O and three O-H...O hydrogen bonds link the molecules of N-Cbz-Fca and water molecules into three-dimensional network. Crystal data: C_19H_19FeNO_5, M_r= 397.20, monoclinic space group P 1 2_1/c 1 (No. 14) ; a=14.5595(4), b=7.5336(2), c=17.3944(5) Å ; , beta=114.484(3)^o ; V = 1736.35(8) Å ; ^3 ; Z=4 ; F(000)=824 ; d_x=1.519 g cm^-3 ; mu=0.899 mm^-1 ; lambda(MoK_alpha)=0.71073 Å ; ; T=295 K ; 4166 independent reflections and 3204 reflections with Ige2sigma(I) used in the refinement ; R = 0.0328 ; R_w=0.0897 ; S=1.060. [1] L. Barišić, M. Dropučić, V. Rapić, H. Pritzkow, S. I. Kirin, N. Metzler-Nolte, Chem. Commun. (2004) 2004-2005. [2] L. Barišić, M. Čakić, K.A. Mahmoud, Y. Liu, H.-B. Kraatz, H. Pritzkow, S. I. Kirin, N. Metzler-Nolte, V. Rapić, Chem. Eur. J. 12 (2006) 4965-4980.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Projekti:
058-1191344-3122 - Metalocenski biokonjugati, heterocikli i makromolekule (Kovač, Veronika, MZOS ) ( POIROT)
119-1193079-3069 - Novi organski i koordinacijski spojevi - sinteza i suodnos struktura-svojstvo (Kaitner, Branko, MZOS ) ( POIROT)

Ustanove:
Prehrambeno-biotehnološki fakultet, Zagreb,
Prirodoslovno-matematički fakultet, Zagreb

Profili:

Avatar Url Mario Cetina (autor)

Avatar Url Lidija Barišić (autor)

Avatar Url Antun Nagl (autor)

Avatar Url Vladimir Rapić (autor)


Citiraj ovu publikaciju:

Cetina, Mario; Nagl, Antun; Barišić, Lidija; Rapić, Vladimir
Conformation and hydrogen bonds in benzyl 1'-carboxy-1-ferrocene-carbamate monohydrate // Sixteenth Croatian-Slovenian Crystallographic Meeting : abstracts / Cetina, Mario ; Popović, Stanko ; Skoko, Željko ; Šantić, Ana ; Štefanić, Zoran (ur.).
Zagreb: Croatian Academy of Sciencies and Arts ; Croatian Crystallographic Association, 2007. str. 19-19 (predavanje, nije recenziran, sažetak, znanstveni)
Cetina, M., Nagl, A., Barišić, L. & Rapić, V. (2007) Conformation and hydrogen bonds in benzyl 1'-carboxy-1-ferrocene-carbamate monohydrate. U: Cetina, M., Popović, S., Skoko, Ž., Šantić, A. & Štefanić, Z. (ur.)Sixteenth Croatian-Slovenian Crystallographic Meeting : abstracts.
@article{article, year = {2007}, pages = {19-19}, keywords = {derivatives of 1'-aminoferrocene-1-carboxylic acid, ferrocenyl moiety conformation, hydrogen bonds}, title = {Conformation and hydrogen bonds in benzyl 1'-carboxy-1-ferrocene-carbamate monohydrate}, keyword = {derivatives of 1'-aminoferrocene-1-carboxylic acid, ferrocenyl moiety conformation, hydrogen bonds}, publisher = {Croatian Academy of Sciencies and Arts ; Croatian Crystallographic Association}, publisherplace = {Petr\v{c}ane, Hrvatska} }
@article{article, year = {2007}, pages = {19-19}, keywords = {derivatives of 1'-aminoferrocene-1-carboxylic acid, ferrocenyl moiety conformation, hydrogen bonds}, title = {Conformation and hydrogen bonds in benzyl 1'-carboxy-1-ferrocene-carbamate monohydrate}, keyword = {derivatives of 1'-aminoferrocene-1-carboxylic acid, ferrocenyl moiety conformation, hydrogen bonds}, publisher = {Croatian Academy of Sciencies and Arts ; Croatian Crystallographic Association}, publisherplace = {Petr\v{c}ane, Hrvatska} }




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