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Crystal structure, Hirshfeld surface analysis and energy framework study of 6-formyl-7,8,9,11-tetra-hydro-5H-pyrido[2,1-b]quinazolin-11-one.

ABSTRACT: At 100?K, the title compound, C13H12N2O2, crystallizes in the ortho-rhom-bic space group Pna21 with two very similar mol-ecules in the asymmetric unit. An intra-molecular N-H?O hydrogen bond leads to an S(6) graph-set motif in each of the mol-ecules. Inter-molecular ?-? stacking and C=O?? inter-actions involving the aldehyde O atoms link mol-ecules into stacks parallel to [100]. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing stem from H?H (49.4%) and H?O/O?H (21.5%) inter-actions. Energy framework calculations reveal a significant contribution of dispersion energy. The crystal studied was refined as a two-component inversion twin.

SUBMITTER: Tojiboev A 

PROVIDER: S-EPMC7784053 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature

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Crystal structure, Hirshfeld surface analysis and energy framework study of 6-formyl-7,8,9,11-tetra-hydro-5<i>H</i>-pyrido[2,1-<i>b</i>]quinazolin-11-one.

Tojiboev Akmal A   Zhurakulov Sherzod S   Vinogradova Valentina V   Englert Ulli U   Wang Ruimin R  

Acta crystallographica. Section E, Crystallographic communications 20210101 Pt 1

At 100 K, the title compound, C<sub>13</sub>H<sub>12</sub>N<sub>2</sub>O<sub>2</sub>, crystallizes in the ortho-rhom-bic space group <i>Pna</i>2<sub>1</sub> with two very similar mol-ecules in the asymmetric unit. An intra-molecular N-H⋯O hydrogen bond leads to an <i>S</i>(6) graph-set motif in each of the mol-ecules. Inter-molecular π-π stacking and C=O⋯π inter-actions involving the aldehyde O atoms link mol-ecules into stacks parallel to [100]. A Hirshfeld surface analysis indicates that the m  ...[more]

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