TY  - CONF
AU  - Lazić, Anita M.
AU  - Radovanović, Lidija D.
AU  - Rogan, Jelena R.
AU  - Valentić, Nataša V.
AU  - Đorđević, Ivana S.
AU  - Trišović, Nemanja P.
PY  - 2024
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/7401
AB  - An analysis of structural features of new compounds with multiple hydrogen-bond donating and
accepting groups can enhance our understanding of development of supramolecular assemblies
with potential for application in life sciences. Using the quantum chemical calculations,
formation of the crystal structure of cyclohexane-5-spirohydantoin bearing a 4-tert-butylbenzoyl
group (Fig. 1) was analysed in terms of a number of dimeric motifs associated with
intermolecular interactions. The crystal structure retains the motif commonly found in hydantoin
derivatives, where two molecules related by inversion are linked by a pair of N‒H‧‧‧O
hydrogen bonds [1]. This motif is involved in two types of double chains, which further form a
layer. Together with the dispersion interactions (π‒π and hydrophobic), C‒H‧‧‧O interactions
act as the source of attraction between the layers. Intermolecular interactions were also
investigated using the Hirschfield surface analysis, enabling to additionally estimate quantitative
contributions of intermolecular interactions to the crystal packing.
PB  - COST Action CA21101 "COSY"
C3  - Book of abstracts / The 1st WG2 Virtual meeting of COST action CA21101 COSY "From quantum to classical dynamics of
isolated molecules and 3D materials", 6th February 2024, Belgrade, Serbia
T1  - Quantitative Crystal Structure Analysis of A Selected Spirohydantoin Derivative
SP  - 44
UR  - https://hdl.handle.net/21.15107/rcub_technorep_7401
ER  - 

@conference{
author = "Lazić, Anita M. and Radovanović, Lidija D. and Rogan, Jelena R. and Valentić, Nataša V. and Đorđević, Ivana S. and Trišović, Nemanja P.",
year = "2024",
abstract = "An analysis of structural features of new compounds with multiple hydrogen-bond donating and
accepting groups can enhance our understanding of development of supramolecular assemblies
with potential for application in life sciences. Using the quantum chemical calculations,
formation of the crystal structure of cyclohexane-5-spirohydantoin bearing a 4-tert-butylbenzoyl
group (Fig. 1) was analysed in terms of a number of dimeric motifs associated with
intermolecular interactions. The crystal structure retains the motif commonly found in hydantoin
derivatives, where two molecules related by inversion are linked by a pair of N‒H‧‧‧O
hydrogen bonds [1]. This motif is involved in two types of double chains, which further form a
layer. Together with the dispersion interactions (π‒π and hydrophobic), C‒H‧‧‧O interactions
act as the source of attraction between the layers. Intermolecular interactions were also
investigated using the Hirschfield surface analysis, enabling to additionally estimate quantitative
contributions of intermolecular interactions to the crystal packing.",
publisher = "COST Action CA21101 "COSY"",
journal = "Book of abstracts / The 1st WG2 Virtual meeting of COST action CA21101 COSY "From quantum to classical dynamics of
isolated molecules and 3D materials", 6th February 2024, Belgrade, Serbia",
title = "Quantitative Crystal Structure Analysis of A Selected Spirohydantoin Derivative",
pages = "44",
url = "https://hdl.handle.net/21.15107/rcub_technorep_7401"
}

Lazić, A. M., Radovanović, L. D., Rogan, J. R., Valentić, N. V., Đorđević, I. S.,& Trišović, N. P.. (2024). Quantitative Crystal Structure Analysis of A Selected Spirohydantoin Derivative. in Book of abstracts / The 1st WG2 Virtual meeting of COST action CA21101 COSY "From quantum to classical dynamics of
isolated molecules and 3D materials", 6th February 2024, Belgrade, Serbia
COST Action CA21101 "COSY"., 44.
https://hdl.handle.net/21.15107/rcub_technorep_7401

Lazić AM, Radovanović LD, Rogan JR, Valentić NV, Đorđević IS, Trišović NP. Quantitative Crystal Structure Analysis of A Selected Spirohydantoin Derivative. in Book of abstracts / The 1st WG2 Virtual meeting of COST action CA21101 COSY "From quantum to classical dynamics of
isolated molecules and 3D materials", 6th February 2024, Belgrade, Serbia. 2024;:44.
https://hdl.handle.net/21.15107/rcub_technorep_7401 .

Lazić, Anita M., Radovanović, Lidija D., Rogan, Jelena R., Valentić, Nataša V., Đorđević, Ivana S., Trišović, Nemanja P., "Quantitative Crystal Structure Analysis of A Selected Spirohydantoin Derivative" in Book of abstracts / The 1st WG2 Virtual meeting of COST action CA21101 COSY "From quantum to classical dynamics of
isolated molecules and 3D materials", 6th February 2024, Belgrade, Serbia (2024):44,
https://hdl.handle.net/21.15107/rcub_technorep_7401 .