Information card for entry 1551671
| Formula |
C14 H19 N2 O4.5 |
| Calculated formula |
C14 H18 N2 O4.5 |
| SMILES |
OC(=O)C(=O)[O-].[NH+]1c2c(NC(CC=1C)(C)C)cccc2.O |
| Title of publication |
Crystal Structure of 2,2,4-Trimethyl-2,3-dihydro-1H-1,5-benzodiazepin-5-ium hydrogen oxalate |
| Authors of publication |
FU, Wei-Wei; LI, Ya-Qian; XIE, Zhi-Ping; YU, Jiang-Xi; NIE, Xue |
| Journal of publication |
X-ray Structure Analysis Online |
| Year of publication |
2014 |
| Journal volume |
30 |
| Journal issue |
0 |
| Pages of publication |
43 |
| a |
9.2402 ± 0.0006 Å |
| b |
10.0287 ± 0.0007 Å |
| c |
17.7145 ± 0.0012 Å |
| α |
74.77 ± 0.001° |
| β |
86.457 ± 0.001° |
| γ |
70.176 ± 0.001° |
| Cell volume |
1489.36 ± 0.17 Å3 |
| Cell temperature |
296 ± 2 K |
| Ambient diffraction temperature |
296 ± 2 K |
| Number of distinct elements |
4 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Residual factor for all reflections |
0.0563 |
| Residual factor for significantly intense reflections |
0.0502 |
| Weighted residual factors for significantly intense reflections |
0.1467 |
| Weighted residual factors for all reflections included in the refinement |
0.1522 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.033 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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https://www.crystallography.net/1551671.html
