Crystal structure of (20S)-21-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-4-yl]-20-(4-methylpentyl)-5-pregnen-3β-ol with an unknown solvate
In the title cholesterol analogue, [systematic name: (3S,8S,9S,10R,13S,14S,17R)-17-{(S)-1-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]-6-methylheptan-2-yl}-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol] C32H53N3O2, a new chain, including an in...
| Main Authors: | , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
International Union of Crystallography
2018-04-01
|
| Series: | Acta Crystallographica Section E: Crystallographic Communications |
| Subjects: | |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2056989018003286 |
| _version_ | 1819294725843189760 |
|---|---|
| author | Hugo Santalla Saray Argibay |
| author_facet | Hugo Santalla Saray Argibay |
| author_sort | Hugo Santalla |
| collection | DOAJ |
| description | In the title cholesterol analogue, [systematic name: (3S,8S,9S,10R,13S,14S,17R)-17-{(S)-1-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]-6-methylheptan-2-yl}-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol] C32H53N3O2, a new chain, including an intermediate triazole and a tertiary hydroxyl group in the terminal position, has been added at position 20 inducing a change in its stereochemistry. In the crystal, molecules are linked by O—H...O and O—H...N hydrogen bonds, forming layers lying parallel to (-201) and enclosing R44(36) ring motifs. The isopropyl group is disordered about two positions with a refined occupancy ratio of 0.763 (5):0.237 (5). A region of disordered electron density was corrected for using the SQUEEZE routine in PLATON (Spek (2015). Acta Cryst. C71, 9–18). The given chemical formula and other crystal data do not take into account the unknown solvent molecule(s). |
| first_indexed | 2024-12-24T04:30:53Z |
| format | Article |
| id | doaj.art-8aeb1070de9b4fa797b9038576409d1f |
| institution | Directory Open Access Journal |
| issn | 2056-9890 |
| language | English |
| last_indexed | 2024-12-24T04:30:53Z |
| publishDate | 2018-04-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E: Crystallographic Communications |
| spelling | doaj.art-8aeb1070de9b4fa797b9038576409d1f2022-12-21T17:15:25ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902018-04-0174446546810.1107/S2056989018003286ex2005Crystal structure of (20S)-21-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-4-yl]-20-(4-methylpentyl)-5-pregnen-3β-ol with an unknown solvateHugo Santalla0Saray Argibay1Departamento de Química Orgánica, Instituto de Investigación Sanitaria Galicia Sur, Facultade de Química, Universidade de Vigo, E-36310, Vigo, SpainDepartamento de Química Inorgánica, Instituto de Investigación Sanitaria Galicia Sur, Facultade de Química, Universidade de Vigo, E-36310, Vigo, SpainIn the title cholesterol analogue, [systematic name: (3S,8S,9S,10R,13S,14S,17R)-17-{(S)-1-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]-6-methylheptan-2-yl}-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol] C32H53N3O2, a new chain, including an intermediate triazole and a tertiary hydroxyl group in the terminal position, has been added at position 20 inducing a change in its stereochemistry. In the crystal, molecules are linked by O—H...O and O—H...N hydrogen bonds, forming layers lying parallel to (-201) and enclosing R44(36) ring motifs. The isopropyl group is disordered about two positions with a refined occupancy ratio of 0.763 (5):0.237 (5). A region of disordered electron density was corrected for using the SQUEEZE routine in PLATON (Spek (2015). Acta Cryst. C71, 9–18). The given chemical formula and other crystal data do not take into account the unknown solvent molecule(s).http://scripts.iucr.org/cgi-bin/paper?S2056989018003286crystal structurecholesterolgeminianaloguehydrogen bonding |
| spellingShingle | Hugo Santalla Saray Argibay Crystal structure of (20S)-21-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-4-yl]-20-(4-methylpentyl)-5-pregnen-3β-ol with an unknown solvate Acta Crystallographica Section E: Crystallographic Communications crystal structure cholesterol gemini analogue hydrogen bonding |
| title | Crystal structure of (20S)-21-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-4-yl]-20-(4-methylpentyl)-5-pregnen-3β-ol with an unknown solvate |
| title_full | Crystal structure of (20S)-21-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-4-yl]-20-(4-methylpentyl)-5-pregnen-3β-ol with an unknown solvate |
| title_fullStr | Crystal structure of (20S)-21-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-4-yl]-20-(4-methylpentyl)-5-pregnen-3β-ol with an unknown solvate |
| title_full_unstemmed | Crystal structure of (20S)-21-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-4-yl]-20-(4-methylpentyl)-5-pregnen-3β-ol with an unknown solvate |
| title_short | Crystal structure of (20S)-21-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-4-yl]-20-(4-methylpentyl)-5-pregnen-3β-ol with an unknown solvate |
| title_sort | crystal structure of 20s 21 4 2 hydroxypropan 2 yl 1h 1 2 3 triazol 4 yl 20 4 methylpentyl 5 pregnen 3β ol with an unknown solvate |
| topic | crystal structure cholesterol gemini analogue hydrogen bonding |
| url | http://scripts.iucr.org/cgi-bin/paper?S2056989018003286 |
| work_keys_str_mv | AT hugosantalla crystalstructureof20s2142hydroxypropan2yl1h123triazol4yl204methylpentyl5pregnen3bolwithanunknownsolvate AT sarayargibay crystalstructureof20s2142hydroxypropan2yl1h123triazol4yl204methylpentyl5pregnen3bolwithanunknownsolvate |