Skip to content

Commit

Permalink
add (R,R) and (S,S) prototype of bisoxazoline ligands
Browse files Browse the repository at this point in the history
Based on an earlier discussion,[1] the two prototypic (4R,12R)-
and (4S,12S)-dimethyl bisoxazoline ligands provided by this
commit are the first ligands to carry a stereogenic centre.

[1] OpenChemistry#23

Signed-off-by: Norwid Behrnd <[email protected]>
  • Loading branch information
nbehrnd committed May 31, 2024
1 parent 3c54a8a commit 1dda63c
Show file tree
Hide file tree
Showing 5 changed files with 578 additions and 0 deletions.
288 changes: 288 additions & 0 deletions ligands/bidentate/(4R12R)-dimethyl-bisoxaline.cjson
Original file line number Diff line number Diff line change
@@ -0,0 +1,288 @@
{
"atoms": {
"coords": {
"3d": [
2.90699,
-0.126109,
1.439292,
2.422978,
-0.156081,
-0.010409,
3.032951,
0.969411,
-0.867666,
3.737448,
0.297925,
-1.845695,
3.619497,
-1.029864,
-1.673071,
2.897034,
-1.337574,
-0.667875,
2.53918,
-3.055658,
-0.172346,
3.438321,
-4.028617,
-1.425342,
4.120138,
-3.5053009999999998,
-2.367883,
4.295358,
-2.016212,
-2.609277,
4.69822,
-4.420039,
-3.165354,
4.381909,
-5.692905,
-2.736908,
3.490786,
-5.458422,
-1.502073,
2.08381,
-6.032378,
-1.66807,
0.9355149163692927,
-0.09391677867481077,
-0.9250981004139672,
0.976773146622973,
-0.9058848690483691,
0.6215345465467466,
3.877462397066507,
-5.938560340319729,
-0.6275167408867565,
4.87080862116338,
-5.588760659149106,
-0.43829841626441335,
3.72709,
1.619715,
-0.292144,
2.237552,
1.585217,
-1.339573,
3.926363,
-1.803609,
-3.634487,
5.384546,
-1.803132,
-2.582241,
5.311618,
-6.234423,
-2.459477,
3.853651,
-6.235428,
-3.55106,
1.0962217570757615,
0.8356777169305033,
0.5456480881188129,
3.2529935656087856,
-5.709618534085211,
0.2106505694656421,
3.895261401493863,
-6.997440168044598,
-0.7803461167482546,
1.3578719550170069,
-0.08005123269816915,
0.05791888356289811
]
},
"elements": {
"number": [
1,
6,
6,
8,
6,
7,
0,
7,
6,
6,
8,
6,
6,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6
]
},
"formalCharges": [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
],
"layer": [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
]
},
"bonds": {
"connections": {
"index": [
1,
2,
2,
3,
3,
4,
4,
5,
1,
5,
5,
6,
6,
7,
7,
8,
8,
9,
4,
9,
8,
10,
10,
11,
11,
12,
7,
12,
12,
13,
0,
1,
27,
14,
27,
15,
12,
16,
16,
17,
2,
18,
2,
19,
9,
20,
9,
21,
11,
22,
11,
23,
27,
24,
16,
25,
16,
26,
1,
27
]
},
"order": [
1,
1,
1,
2,
1,
1,
1,
2,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
},
"chemicalJson": 1,
"properties": {
"name": "(4R,12R)-dimethyl bisoxaline ligand",
"totalCharge": 0,
"totalSpinMultiplicity": 1
}
}
Binary file added ligands/bidentate/(4R12R)-dimethyl-bisoxaline.png
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
Loading

0 comments on commit 1dda63c

Please sign in to comment.