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Information card for entry 2225798
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| Coordinates | 2225798.cif |
|---|---|
| Structure factors | 2225798.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 4-(2-Oxa-6-azaspiro[3.3]hept-6-yl)benzonitrile |
|---|---|
| Formula | C12 H12 N2 O |
| Calculated formula | C12 H12 N2 O |
| SMILES | O1CC2(CN(c3ccc(cc3)C#N)C2)C1 |
| Title of publication | 4-(2-Oxa-6-azaspiro[3.3]hept-6-yl)benzonitrile |
| Authors of publication | Li, Jian; Xu, Ting; Wu, Peng-Bo; Lu, Jing; Tang, Yao |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 5 |
| Pages of publication | o1179 |
| a | 9.484 ± 0.004 Å |
| b | 11.033 ± 0.004 Å |
| c | 10.419 ± 0.004 Å |
| α | 90° |
| β | 113.186 ± 0.005° |
| γ | 90° |
| Cell volume | 1002.2 ± 0.7 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0549 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.0915 |
| Weighted residual factors for all reflections included in the refinement | 0.0994 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2225798.cif 2225798.hkl |
| 181178 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/57. |
2225798.cif 2225798.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2225798.cif 2225798.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2225798.cif 2225798.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. | 2225798.cif 2225798.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2225798.cif 2225798.hkl |
| 1208 | 2010-06-08 | hkl/2/ Adding Fobs data for the most recent Acta Cryst. deposition. |
2225798.cif 2225798.hkl |
| 1197 | 2010-06-06 | cif/2/ Adding data from the Acta-Cryst-E-2010_05 processing directory. |
2225798.cif |
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Users of the data should acknowledge the original authors of the
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