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(E)-1-Phenylethanone semicarbazone
In the title compound, C(9)H(11)N(3)O, the benzene ring is disordered over two positions with refined occupancies of 0.922 (5) and 0.078 (5). The program PLATON [Spek (2009 ▶). Acta Cryst. D65, 148–155] recommends the solution in the space group C2/m with a = 7.3050 (3), b = 6.6745 (2), c = 18.3853 ...
Autores principales: | , , , , |
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Formato: | Texto |
Lenguaje: | English |
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International Union of Crystallography
2009
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2977181/ https://www.ncbi.nlm.nih.gov/pubmed/21583511 http://dx.doi.org/10.1107/S1600536809025847 |
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author | Fun, Hoong-Kun Yeap, Chin Sing Padaki, Mahesh Malladi, Shridhar Isloor, Arun M |
author_facet | Fun, Hoong-Kun Yeap, Chin Sing Padaki, Mahesh Malladi, Shridhar Isloor, Arun M |
author_sort | Fun, Hoong-Kun |
collection | PubMed |
description | In the title compound, C(9)H(11)N(3)O, the benzene ring is disordered over two positions with refined occupancies of 0.922 (5) and 0.078 (5). The program PLATON [Spek (2009 ▶). Acta Cryst. D65, 148–155] recommends the solution in the space group C2/m with a = 7.3050 (3), b = 6.6745 (2), c = 18.3853 (6) Å and β = 96.986 (2)°. However, the large number of non-extinct reflections needed to be ignored if C2/m is chosen suggested that the space group is incorrect, even though the R values are lower than that for P2(1)/c. The semicarbazone group is essentially planar, with a maximum deviation of 0.046 (1) Å for one of the N atoms. The mean plane of the semicarbazone group forms dihedral angles of 33.61 (8) and 39.1 (9)° with the benzene ring of the major and minor components, respectively. In the crystal structure, molecules are linked by intermolecular N—H⋯O hydrogen bonds into extended chains along the c axis. The crystal structure is further stabilized by weak intermolucular C—H⋯π interactions. |
format | Text |
id | pubmed-2977181 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2009 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-29771812010-12-30 (E)-1-Phenylethanone semicarbazone Fun, Hoong-Kun Yeap, Chin Sing Padaki, Mahesh Malladi, Shridhar Isloor, Arun M Acta Crystallogr Sect E Struct Rep Online Organic Papers In the title compound, C(9)H(11)N(3)O, the benzene ring is disordered over two positions with refined occupancies of 0.922 (5) and 0.078 (5). The program PLATON [Spek (2009 ▶). Acta Cryst. D65, 148–155] recommends the solution in the space group C2/m with a = 7.3050 (3), b = 6.6745 (2), c = 18.3853 (6) Å and β = 96.986 (2)°. However, the large number of non-extinct reflections needed to be ignored if C2/m is chosen suggested that the space group is incorrect, even though the R values are lower than that for P2(1)/c. The semicarbazone group is essentially planar, with a maximum deviation of 0.046 (1) Å for one of the N atoms. The mean plane of the semicarbazone group forms dihedral angles of 33.61 (8) and 39.1 (9)° with the benzene ring of the major and minor components, respectively. In the crystal structure, molecules are linked by intermolecular N—H⋯O hydrogen bonds into extended chains along the c axis. The crystal structure is further stabilized by weak intermolucular C—H⋯π interactions. International Union of Crystallography 2009-07-11 /pmc/articles/PMC2977181/ /pubmed/21583511 http://dx.doi.org/10.1107/S1600536809025847 Text en © Fun et al. 2009 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited. |
spellingShingle | Organic Papers Fun, Hoong-Kun Yeap, Chin Sing Padaki, Mahesh Malladi, Shridhar Isloor, Arun M (E)-1-Phenylethanone semicarbazone |
title | (E)-1-Phenylethanone semicarbazone |
title_full | (E)-1-Phenylethanone semicarbazone |
title_fullStr | (E)-1-Phenylethanone semicarbazone |
title_full_unstemmed | (E)-1-Phenylethanone semicarbazone |
title_short | (E)-1-Phenylethanone semicarbazone |
title_sort | (e)-1-phenylethanone semicarbazone |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2977181/ https://www.ncbi.nlm.nih.gov/pubmed/21583511 http://dx.doi.org/10.1107/S1600536809025847 |
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