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Information card for entry 2018594
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| Coordinates | 2018594.cif |
|---|---|
| Structure factors | 2018594.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | N-(4-methoxyphenyl)-cyclohexane-1,2-diimide |
|---|---|
| Chemical name | 2-(4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione |
| Formula | C15 H17 N O3 |
| Calculated formula | C15 H17 N O3 |
| SMILES | O=C1N(C(=O)[C@@H]2CCCC[C@H]12)c1ccc(OC)cc1 |
| Title of publication | Hydrogen bonding in cyclic imides and amide carboxylic acid derivatives from the facile reaction of <i>cis</i>-cyclohexane-1,2-carboxylic anhydride with <i>o</i>- and <i>p</i>-anisidine and <i>m</i>- and <i>p</i>-aminobenzoic acids |
| Authors of publication | Smith, Graham; Wermuth, Urs D. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | o327 - o331 |
| a | 11.7119 ± 0.0005 Å |
| b | 6.6705 ± 0.0003 Å |
| c | 17.2898 ± 0.0008 Å |
| α | 90° |
| β | 109.482 ± 0.005° |
| γ | 90° |
| Cell volume | 1273.42 ± 0.11 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0491 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.0851 |
| Weighted residual factors for all reflections included in the refinement | 0.0882 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018594.cif 2018594.hkl |
| 180854 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/85. |
2018594.cif 2018594.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018594.cif 2018594.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018594.cif 2018594.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. | 2018594.cif 2018594.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2018594.cif 2018594.hkl |
| 69621 | 2012-12-21 | cif/ Adding structures of 2018593, 2018594, 2018595, 2018596 via cif-deposit CGI script. |
2018594.cif |
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Users of the data should acknowledge the original authors of the
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