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(4S*)-2-Methyl-amino-3-nitro-4-(4-nitro-phen-yl)-5,6,7,8-tetra-hydro-4H-chromen-5-one.

ABSTRACT: The title compound, C16H15N3O6, is asymmetric with a chiral centre located in the pyran ring and crystallizes as a racemate. The six-membered carbocyclic ring adopts an envelope conformation with the central CH2 C atom as the flap. The amine N atom deviates from the mean plane of the pyran ring by 0.1365?(15)?Å. The nitro-phenyl ring is almost orthogonal to the pyran ring and the mean plane of the six-membered carbocyclic ring, the dihedral angle between their mean planes being 88.30?(7) and 87.61?(8)°, respectively. The mol-ecular structure is stabilized by an intra-molecular N-H?O hydrogen bond, which generates an S(6) ring motif. In the crystal, mol-ecules are linked via C-H?O hydrogen bonds, forming infinite bands lying parallel to (-110) and composed of alternate R 2 (2)(24) and R 2 (4)(12) graph-set ring motifs. The crystal structure is further stabilized by C-H?? inter-actions, forming a three-dimensional structure.

SUBMITTER: Narayanan P

PROVIDER: S-EPMC3884480 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature

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(4S*)-2-Methyl-amino-3-nitro-4-(4-nitro-phen-yl)-5,6,7,8-tetra-hydro-4H-chromen-5-one.

Narayanan P P Kamalraja Jayabal J Perumal Paramasivam T PT Sethusankar K K

Acta crystallographica. Section E, Structure reports online 20130803 Pt 9

The title compound, C16H15N3O6, is asymmetric with a chiral centre located in the pyran ring and crystallizes as a racemate. The six-membered carbocyclic ring adopts an envelope conformation with the central CH2 C atom as the flap. The amine N atom deviates from the mean plane of the pyran ring by 0.1365 (15) Å. The nitro-phenyl ring is almost orthogonal to the pyran ring and the mean plane of the six-membered carbocyclic ring, the dihedral angle between their mean planes being 88.30 (7) and 87. ...[more]

PMID: 24427023

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