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Information card for entry 2018386
Preview
| Coordinates | 2018386.cif |
|---|---|
| Structure factors | 2018386.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 4-Carboxypiperidinium 1-carboxycyclobutane-1-carboxylate |
|---|---|
| Formula | C12 H19 N O6 |
| Calculated formula | C12 H19 N O6 |
| SMILES | O=C(O)C1CC[NH2+]CC1.O=C(O)C1(C(=O)[O-])CCC1 |
| Title of publication | 4-Carboxypiperidinium 1-carboxycyclobutane-1-carboxylate |
| Authors of publication | Belandria, Lusbely M.; Mora, Asiloé J.; Delgado, Gerzon E.; Briceño, Alexander |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | o88 - o91 |
| a | 7.027 ± 0.002 Å |
| b | 20.776 ± 0.005 Å |
| c | 8.949 ± 0.002 Å |
| α | 90° |
| β | 91.06 ± 0.01° |
| γ | 90° |
| Cell volume | 1306.3 ± 0.6 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 4 |
| 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 | 0.0658 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.1256 |
| Weighted residual factors for all reflections included in the refinement | 0.1388 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| 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. |
2018386.cif 2018386.hkl |
| 180852 | 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 2/01/83. |
2018386.cif 2018386.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. |
2018386.cif 2018386.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018386.cif 2018386.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. | 2018386.cif 2018386.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018386.cif 2018386.hkl |
| 38430 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2018386 via cif-deposit CGI script. |
2018386.cif |
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Users of the data should acknowledge the original authors of the
structural data.