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2-Oxo-2H-chromen-4-yl 4-tert-butyl-benzoate.

Abou A, Sessouma B, Djandé A, Saba A, Kakou-Yao R - Acta Crystallogr Sect E Struct Rep Online (2012)

Bottom Line: In the title mol-ecule, C(20)H(18)O(4), the three methyl groups of the tert-butyl substituent show rotational disorder.Each methyl group is split over three positions, with refined site-occupation factors of 0.711 (4), 0.146 (3) and 0.144 (4).The benzene ring of the benzoate group is oriented at a dihedral angle of 60.70 (7)° with respect to the planar chromene ring [maximum deviation = 0.046 (2) Å].

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ABSTRACT
In the title mol-ecule, C(20)H(18)O(4), the three methyl groups of the tert-butyl substituent show rotational disorder. Each methyl group is split over three positions, with refined site-occupation factors of 0.711 (4), 0.146 (3) and 0.144 (4). The benzene ring of the benzoate group is oriented at a dihedral angle of 60.70 (7)° with respect to the planar chromene ring [maximum deviation = 0.046 (2) Å]. The crystal structure features centrosymmetric R(2) (2)(8) dimers formed via C-H⋯O inter-actions, and these dimeric aggregates are connected by C-H⋯π inter-actions.

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Crystal packing, showing parallel centrosymmetric dimers linked by C═O···π interactions. The green dots are centroids of rings and the dashed lines indicate hydrogen bonds and O···π contacts. H atoms not involved in hydrogen bonds have been omitted for clarity.
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Fap3: Crystal packing, showing parallel centrosymmetric dimers linked by C═O···π interactions. The green dots are centroids of rings and the dashed lines indicate hydrogen bonds and O···π contacts. H atoms not involved in hydrogen bonds have been omitted for clarity.


2-Oxo-2H-chromen-4-yl 4-tert-butyl-benzoate.

Abou A, Sessouma B, Djandé A, Saba A, Kakou-Yao R - Acta Crystallogr Sect E Struct Rep Online (2012)

Crystal packing, showing parallel centrosymmetric dimers linked by C═O···π interactions. The green dots are centroids of rings and the dashed lines indicate hydrogen bonds and O···π contacts. H atoms not involved in hydrogen bonds have been omitted for clarity.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC3275277&req=5

Fap3: Crystal packing, showing parallel centrosymmetric dimers linked by C═O···π interactions. The green dots are centroids of rings and the dashed lines indicate hydrogen bonds and O···π contacts. H atoms not involved in hydrogen bonds have been omitted for clarity.
Bottom Line: In the title mol-ecule, C(20)H(18)O(4), the three methyl groups of the tert-butyl substituent show rotational disorder.Each methyl group is split over three positions, with refined site-occupation factors of 0.711 (4), 0.146 (3) and 0.144 (4).The benzene ring of the benzoate group is oriented at a dihedral angle of 60.70 (7)° with respect to the planar chromene ring [maximum deviation = 0.046 (2) Å].

View Article: PubMed Central - HTML - PubMed

ABSTRACT
In the title mol-ecule, C(20)H(18)O(4), the three methyl groups of the tert-butyl substituent show rotational disorder. Each methyl group is split over three positions, with refined site-occupation factors of 0.711 (4), 0.146 (3) and 0.144 (4). The benzene ring of the benzoate group is oriented at a dihedral angle of 60.70 (7)° with respect to the planar chromene ring [maximum deviation = 0.046 (2) Å]. The crystal structure features centrosymmetric R(2) (2)(8) dimers formed via C-H⋯O inter-actions, and these dimeric aggregates are connected by C-H⋯π inter-actions.

No MeSH data available.


Related in: MedlinePlus