(Z)-3-(2,4-Dichlorobenzyl)-1,5-benzothiazepin-4(5H)-one
In the title compound, C16H11Cl2NOS, the seven-membered thiazepine ring adopts a distorted twist-boat conformation. The dihedral angle between the mean plane of the benzothiazepine ring system and the benzene ring is 78.6 (1)°. The molecular conformation is stabilized by a weak in...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
International Union of Crystallography
2013-04-01
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| Series: | Acta Crystallographica Section E |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S1600536813007435 |
| _version_ | 1819289264190390272 |
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| author | S. Murugavel N. Manikandan R. Selvakumar M. Bakthadoss |
| author_facet | S. Murugavel N. Manikandan R. Selvakumar M. Bakthadoss |
| author_sort | S. Murugavel |
| collection | DOAJ |
| description | In the title compound, C16H11Cl2NOS, the seven-membered thiazepine ring adopts a distorted twist-boat conformation. The dihedral angle between the mean plane of the benzothiazepine ring system and the benzene ring is 78.6 (1)°. The molecular conformation is stabilized by a weak intramolecular C—H...Cl hydrogen bond, which generates an S(5) ring motif. In the crystal, pairs of N—H...O hydrogen bonds link inversion-related molecules into dimers, generating R22(8) ring motifs. The crystal packing also features alternating π–π interactions between benzothiazepine benzene rings [inter-centroid distance = 3.740 (3) Å] and dichlorobenzene rings [inter-centroid distance = 3.882 (3) Å] to consolidate a three-dimensional architecture. |
| first_indexed | 2024-12-24T03:04:05Z |
| format | Article |
| id | doaj.art-6a68c0f8d825428db6ecdbfc669b4373 |
| institution | Directory Open Access Journal |
| issn | 1600-5368 |
| language | English |
| last_indexed | 2024-12-24T03:04:05Z |
| publishDate | 2013-04-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E |
| spelling | doaj.art-6a68c0f8d825428db6ecdbfc669b43732022-12-21T17:18:04ZengInternational Union of CrystallographyActa Crystallographica Section E1600-53682013-04-01694o564o56410.1107/S1600536813007435(Z)-3-(2,4-Dichlorobenzyl)-1,5-benzothiazepin-4(5H)-oneS. MurugavelN. ManikandanR. SelvakumarM. BakthadossIn the title compound, C16H11Cl2NOS, the seven-membered thiazepine ring adopts a distorted twist-boat conformation. The dihedral angle between the mean plane of the benzothiazepine ring system and the benzene ring is 78.6 (1)°. The molecular conformation is stabilized by a weak intramolecular C—H...Cl hydrogen bond, which generates an S(5) ring motif. In the crystal, pairs of N—H...O hydrogen bonds link inversion-related molecules into dimers, generating R22(8) ring motifs. The crystal packing also features alternating π–π interactions between benzothiazepine benzene rings [inter-centroid distance = 3.740 (3) Å] and dichlorobenzene rings [inter-centroid distance = 3.882 (3) Å] to consolidate a three-dimensional architecture.http://scripts.iucr.org/cgi-bin/paper?S1600536813007435 |
| spellingShingle | S. Murugavel N. Manikandan R. Selvakumar M. Bakthadoss (Z)-3-(2,4-Dichlorobenzyl)-1,5-benzothiazepin-4(5H)-one Acta Crystallographica Section E |
| title | (Z)-3-(2,4-Dichlorobenzyl)-1,5-benzothiazepin-4(5H)-one |
| title_full | (Z)-3-(2,4-Dichlorobenzyl)-1,5-benzothiazepin-4(5H)-one |
| title_fullStr | (Z)-3-(2,4-Dichlorobenzyl)-1,5-benzothiazepin-4(5H)-one |
| title_full_unstemmed | (Z)-3-(2,4-Dichlorobenzyl)-1,5-benzothiazepin-4(5H)-one |
| title_short | (Z)-3-(2,4-Dichlorobenzyl)-1,5-benzothiazepin-4(5H)-one |
| title_sort | z 3 2 4 dichlorobenzyl 1 5 benzothiazepin 4 5h one |
| url | http://scripts.iucr.org/cgi-bin/paper?S1600536813007435 |
| work_keys_str_mv | AT smurugavel z324dichlorobenzyl15benzothiazepin45hone AT nmanikandan z324dichlorobenzyl15benzothiazepin45hone AT rselvakumar z324dichlorobenzyl15benzothiazepin45hone AT mbakthadoss z324dichlorobenzyl15benzothiazepin45hone |