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Information card for entry 2233207
Preview
| Coordinates | 2233207.cif |
|---|---|
| Structure factors | 2233207.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2233207.cif 2233207.hkl |
| 181254 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/32. |
2233207.cif 2233207.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2233207.cif 2233207.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233207.cif 2233207.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2233207.cif 2233207.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233207.cif 2233207.hkl |
| 32266 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233207 via cif-deposit CGI script. |
2233207.cif |
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Users of the data should acknowledge the original authors of the
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