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Crystal structure of 5-(3-methoxyphenyl)indoline-2,3-dione

Published online by Cambridge University Press:  07 June 2023

Anastasia Gorodnova Open the ORCID record for Anastasia Gorodnova [Opens in a new window] ,
Vladimir N. Ivanov ,
Alexander V. Kurkin  and
Artem Dmitrienko Open the ORCID record for Artem Dmitrienko [Opens in a new window]
Anastasia Gorodnova*
Affiliation:
Lomonosov Moscow State University, Moscow, Russian Federation
Vladimir N. Ivanov
Affiliation:
Lomonosov Moscow State University, Moscow, Russian Federation
Alexander V. Kurkin
Affiliation:
Lomonosov Moscow State University, Moscow, Russian Federation
Artem Dmitrienko
Affiliation:
Lomonosov Moscow State University, Moscow, Russian Federation
*
a)Author to whom correspondence should be addressed. Electronic mail: agorodnova6@gmail.com
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Abstract

The crystal structure of 5-(3-methoxyphenyl)indoline-2,3-dione (C15H11NO3) was solved and refined using laboratory powder diffraction data and optimized using density functional techniques. The title compound crystallizes in space group Pbca with a = 11.1772(3) Å, b = 7.92536(13) Å, c = 27.0121(7) Å, and V = 2392.82(10) Å3. The asymmetric unit contains one molecule. Isatin molecules are joined into almost flat chains along the a direction by N–H⋯O bonds. The chains are linked into layers by π-stacking interactions. Finally, the third dimension of the crystal is formed by weaker C–H⋯π and C–H⋯O contacts.

Keywords

isatinpowder diffractionRietveld refinementdensity functional theory
Type
New Diffraction Data
Information
Powder Diffraction , Volume 38 , Issue 3 , September 2023 , pp. 201 - 206
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Copyright
Copyright © The Author(s), 2023. Published by Cambridge University Press on behalf of International Centre for Diffraction Data

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