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Information card for entry 2018758
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| Coordinates | 2018758.cif |
|---|---|
| Structure factors | 2018758.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Dimethyl (2<i>S</i>)-2-{bis[(<i>tert</i>-butoxycarbonyl]amino}butanedioate |
|---|---|
| Formula | C16 H27 N O8 |
| Calculated formula | C16 H27 N O8 |
| SMILES | O=C(OC)[C@@H](N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC(=O)OC |
| Title of publication | Geometric changes around an N atom due to a urethane-type bis(<i>tert</i>-butoxycarbonyl) substituent |
| Authors of publication | Wojewska, Dominika; Kluczyk, Alicja; Ślepokura, Katarzyna |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 1 |
| Pages of publication | 82 - 86 |
| a | 5.922 ± 0.002 Å |
| b | 9.635 ± 0.002 Å |
| c | 33.026 ± 0.008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1884.4 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0413 |
| Residual factor for significantly intense reflections | 0.0333 |
| Weighted residual factors for significantly intense reflections | 0.082 |
| Weighted residual factors for all reflections included in the refinement | 0.0841 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| 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. |
2018758.cif 2018758.hkl |
| 180856 | 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 2/01/87. |
2018758.cif 2018758.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. |
2018758.cif 2018758.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018758.cif 2018758.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. | 2018758.cif 2018758.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2018758.cif 2018758.hkl |
| 73436 | 2013-02-20 | cif/ Adding structures of 2018757, 2018758 via cif-deposit CGI script. |
2018758.cif |
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Users of the data should acknowledge the original authors of the
structural data.