Information card for entry 4035969
| Formula |
C22 H21 N3 O2 |
| Calculated formula |
C22 H21 N3 O2 |
| SMILES |
O(C(=O)CC1n2c(nc3c2cc(c(c3)C)C)c2n(c3ccccc3c2)C1)C |
| Title of publication |
One-Pot Synthesis of Diverse Collections of Benzoxazepine and Indolopyrazine Fused to Heterocyclic Systems. |
| Authors of publication |
Srinivasulu, Vunnam; Shehadeh, Ihsan; Khanfar, Monther A.; Malik, Omar G.; Tarazi, Hamadeh; Abu-Yousef, Imad A; Sebastian, Anusha; Baniowda, Nabil; O'Connor, Matthew John; Al-Tel, Taleb H |
| Journal of publication |
The Journal of organic chemistry |
| Year of publication |
2019 |
| Journal volume |
84 |
| Journal issue |
2 |
| Pages of publication |
934 - 948 |
| a |
9.9275 ± 0.0003 Å |
| b |
10.6817 ± 0.0004 Å |
| c |
17.0657 ± 0.0007 Å |
| α |
90° |
| β |
92.797 ± 0.004° |
| γ |
90° |
| Cell volume |
1807.53 ± 0.11 Å3 |
| Cell temperature |
291 K |
| Ambient diffraction temperature |
291 K |
| Number of distinct elements |
4 |
| Space group number |
9 |
| Hermann-Mauguin space group symbol |
I 1 a 1 |
| Hall space group symbol |
I -2ya |
| Residual factor for all reflections |
0.0423 |
| Residual factor for significantly intense reflections |
0.0384 |
| Weighted residual factors for significantly intense reflections |
0.0953 |
| Weighted residual factors for all reflections included in the refinement |
0.099 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.037 |
| Diffraction radiation probe |
x-ray |
| 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/4035969.html
