Crystal Structure, Hirshfeld Surface Analysis and Computational Studies of Two Benzo[b][1,4]Diazepine Derivatives
The DFT computational studies, crystal structures and Hirshfeld surface analysis of ( E )-4-(2-chlorostyryl)-2,2-dimethyl-2,3-dihydro-1 H -benzo[b][1,4]diazepine ( 1 ) and ( E )-4-(2-(2,2-dimethyl-2,3-dihydro-1 H -benzo[b][1,4]diazepin-4-yl)vinyl)phenol ( 2 ) have been presented. The compounds cryst...
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| Veröffentlicht in: | Journal of structural chemistry 2023-12, Vol.64 (12), p.2326-2342 |
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| container_title | Journal of structural chemistry |
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| creator | Odame, F. Madanhire, T. Hosten, E. C. Lobb, K. |
| description | The DFT computational studies, crystal structures and Hirshfeld surface analysis of (
E
)-4-(2-chlorostyryl)-2,2-dimethyl-2,3-dihydro-1
H
-benzo[b][1,4]diazepine (
1
) and (
E
)-4-(2-(2,2-dimethyl-2,3-dihydro-1
H
-benzo[b][1,4]diazepin-4-yl)vinyl)phenol (
2
) have been presented. The compounds crystallized in the monoclinic space group
P
21/
c
with 4 molecules in their unit cells each. The experimental and computed bond lengths and bond angles deviated from each other to some extent but also showed good agreement with each other in some cases. Hirshfeld surface analysis of the compounds provided further information about the structural properties of the compounds. |
| doi_str_mv | 10.1134/S0022476623120041 |
| format | Article |
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E
)-4-(2-chlorostyryl)-2,2-dimethyl-2,3-dihydro-1
H
-benzo[b][1,4]diazepine (
1
) and (
E
)-4-(2-(2,2-dimethyl-2,3-dihydro-1
H
-benzo[b][1,4]diazepin-4-yl)vinyl)phenol (
2
) have been presented. The compounds crystallized in the monoclinic space group
P
21/
c
with 4 molecules in their unit cells each. The experimental and computed bond lengths and bond angles deviated from each other to some extent but also showed good agreement with each other in some cases. Hirshfeld surface analysis of the compounds provided further information about the structural properties of the compounds.</description><identifier>ISSN: 0022-4766</identifier><identifier>EISSN: 1573-8779</identifier><identifier>DOI: 10.1134/S0022476623120041</identifier><language>eng</language><publisher>Moscow: Pleiades Publishing</publisher><subject>Atomic ; Atomic/Molecular Structure and Spectra ; Chemistry ; Chemistry and Materials Science ; Crystal structure ; Crystallization ; Inorganic Chemistry ; Molecular ; Optical and Plasma Physics ; Physical Chemistry ; Solid State Physics ; Surface analysis (chemical)</subject><ispartof>Journal of structural chemistry, 2023-12, Vol.64 (12), p.2326-2342</ispartof><rights>Pleiades Publishing, Ltd. 2023</rights><rights>Pleiades Publishing, Ltd. 2023.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c268t-a68737075b68aa01a75bca8e18720f2b185e722ab675db52a296df34dd4c8d7a3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1134/S0022476623120041$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1134/S0022476623120041$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>315,781,785,27929,27930,41493,42562,51324</link.rule.ids></links><search><creatorcontrib>Odame, F.</creatorcontrib><creatorcontrib>Madanhire, T.</creatorcontrib><creatorcontrib>Hosten, E. C.</creatorcontrib><creatorcontrib>Lobb, K.</creatorcontrib><title>Crystal Structure, Hirshfeld Surface Analysis and Computational Studies of Two Benzo[b][1,4]Diazepine Derivatives</title><title>Journal of structural chemistry</title><addtitle>J Struct Chem</addtitle><description>The DFT computational studies, crystal structures and Hirshfeld surface analysis of (
E
)-4-(2-chlorostyryl)-2,2-dimethyl-2,3-dihydro-1
H
-benzo[b][1,4]diazepine (
1
) and (
E
)-4-(2-(2,2-dimethyl-2,3-dihydro-1
H
-benzo[b][1,4]diazepin-4-yl)vinyl)phenol (
2
) have been presented. The compounds crystallized in the monoclinic space group
P
21/
c
with 4 molecules in their unit cells each. The experimental and computed bond lengths and bond angles deviated from each other to some extent but also showed good agreement with each other in some cases. Hirshfeld surface analysis of the compounds provided further information about the structural properties of the compounds.</description><subject>Atomic</subject><subject>Atomic/Molecular Structure and Spectra</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Crystal structure</subject><subject>Crystallization</subject><subject>Inorganic Chemistry</subject><subject>Molecular</subject><subject>Optical and Plasma Physics</subject><subject>Physical Chemistry</subject><subject>Solid State Physics</subject><subject>Surface analysis (chemical)</subject><issn>0022-4766</issn><issn>1573-8779</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2023</creationdate><recordtype>article</recordtype><recordid>eNp1kF9LwzAUxYMoOKcfwLeAr6smaZukj7P-mTDwYfNpjHLbpJrRNV3STrZPb-cEH8Sne-Cc3-FyELqm5JbSMLqbEcJYJDhnIWWERPQEDWgswkAKkZyiwcEODv45uvB-RQhJZMIHaJO6nW-hwrPWdUXbOT3CE-P8R6krhWedK6HQeFxDtfPGY6gVTu266Vpoja2_uU4Z7bEt8fzT4ntd7-0iXy7oKFo-GNjrxtQaP2hntj2y1f4SnZVQeX31c4fo7elxnk6C6evzSzqeBgXjsg2ASxEKIuKcSwBCoVcFSE2lYKRkOZWxFoxBzkWs8pgBS7gqw0ipqJBKQDhEN8fextlNp32brWzn-pd9xhLSr0JkHPYpekwVznrvdJk1zqzB7TJKssOy2Z9le4YdGd9n63ftfpv_h74Ae157Bw</recordid><startdate>20231201</startdate><enddate>20231201</enddate><creator>Odame, F.</creator><creator>Madanhire, T.</creator><creator>Hosten, E. C.</creator><creator>Lobb, K.</creator><general>Pleiades Publishing</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20231201</creationdate><title>Crystal Structure, Hirshfeld Surface Analysis and Computational Studies of Two Benzo[b][1,4]Diazepine Derivatives</title><author>Odame, F. ; Madanhire, T. ; Hosten, E. C. ; Lobb, K.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c268t-a68737075b68aa01a75bca8e18720f2b185e722ab675db52a296df34dd4c8d7a3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2023</creationdate><topic>Atomic</topic><topic>Atomic/Molecular Structure and Spectra</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Crystal structure</topic><topic>Crystallization</topic><topic>Inorganic Chemistry</topic><topic>Molecular</topic><topic>Optical and Plasma Physics</topic><topic>Physical Chemistry</topic><topic>Solid State Physics</topic><topic>Surface analysis (chemical)</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Odame, F.</creatorcontrib><creatorcontrib>Madanhire, T.</creatorcontrib><creatorcontrib>Hosten, E. C.</creatorcontrib><creatorcontrib>Lobb, K.</creatorcontrib><collection>CrossRef</collection><jtitle>Journal of structural chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Odame, F.</au><au>Madanhire, T.</au><au>Hosten, E. C.</au><au>Lobb, K.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Crystal Structure, Hirshfeld Surface Analysis and Computational Studies of Two Benzo[b][1,4]Diazepine Derivatives</atitle><jtitle>Journal of structural chemistry</jtitle><stitle>J Struct Chem</stitle><date>2023-12-01</date><risdate>2023</risdate><volume>64</volume><issue>12</issue><spage>2326</spage><epage>2342</epage><pages>2326-2342</pages><issn>0022-4766</issn><eissn>1573-8779</eissn><abstract>The DFT computational studies, crystal structures and Hirshfeld surface analysis of (
E
)-4-(2-chlorostyryl)-2,2-dimethyl-2,3-dihydro-1
H
-benzo[b][1,4]diazepine (
1
) and (
E
)-4-(2-(2,2-dimethyl-2,3-dihydro-1
H
-benzo[b][1,4]diazepin-4-yl)vinyl)phenol (
2
) have been presented. The compounds crystallized in the monoclinic space group
P
21/
c
with 4 molecules in their unit cells each. The experimental and computed bond lengths and bond angles deviated from each other to some extent but also showed good agreement with each other in some cases. Hirshfeld surface analysis of the compounds provided further information about the structural properties of the compounds.</abstract><cop>Moscow</cop><pub>Pleiades Publishing</pub><doi>10.1134/S0022476623120041</doi><tpages>17</tpages></addata></record> |
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| subjects | Atomic Atomic/Molecular Structure and Spectra Chemistry Chemistry and Materials Science Crystal structure Crystallization Inorganic Chemistry Molecular Optical and Plasma Physics Physical Chemistry Solid State Physics Surface analysis (chemical) |
| title | Crystal Structure, Hirshfeld Surface Analysis and Computational Studies of Two Benzo[b][1,4]Diazepine Derivatives |
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