Information card for entry 2233207
Chemical name |
6'-Bromo-1'<i>H</i>-spiro[cyclohexane-1,2'-pyrido[2,3- <i>d</i>]pyrimidin]-4'(3'<i>H</i>)-one |
Formula |
C12 H14 Br N3 O |
Calculated formula |
C12 H14 Br N3 O |
SMILES |
Brc1cc2C(=O)NC3(Nc2nc1)CCCCC3 |
Title of publication |
6'-Bromo-1'<i>H</i>-spiro[cyclohexane-1,2'-pyrido[2,3-<i>d</i>]pyrimidin]-4'(3'<i>H</i>)-one |
Authors of publication |
Yang, Liupan; Shi, Daxin; Chen, Shu; Chai, Hongxin; Li, Jiarong |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2012 |
Journal volume |
68 |
Journal issue |
1 |
Pages of publication |
o178 |
a |
10.591 ± 0.003 Å |
b |
12.359 ± 0.003 Å |
c |
9.116 ± 0.003 Å |
α |
90° |
β |
97.951 ± 0.004° |
γ |
90° |
Cell volume |
1181.8 ± 0.6 Å3 |
Cell temperature |
153 ± 2 K |
Ambient diffraction temperature |
153 ± 2 K |
Number of distinct elements |
5 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/c 1 |
Hall space group symbol |
-P 2ybc |
Residual factor for all reflections |
0.0555 |
Residual factor for significantly intense reflections |
0.0345 |
Weighted residual factors for significantly intense reflections |
0.0685 |
Weighted residual factors for all reflections included in the refinement |
0.0739 |
Goodness-of-fit parameter for all reflections included in the refinement |
0.999 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2233207.html