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Information card for entry 7150760
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| Coordinates | 7150760.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | tert-butyl 3-methyl-6-((((4-nitrophenyl)carbonyl)oxy)methyl)- 1,2-oxazinane-2-carboxylate |
|---|---|
| Chemical name | tert-butyl 3-methyl-6- ({[(4-nitrophenyl)carbonyl]oxy}methyl)-1,2-oxazinane- 2-carboxylate |
| Formula | C18 H22 N2 O7 |
| Calculated formula | C18 H22 N2 O7 |
| SMILES | O1N([C@@H](C=C[C@@H]1COC(=O)c1ccc(N(=O)=O)cc1)C)C(=O)OC(C)(C)C.O1N([C@H](C=C[C@H]1COC(=O)c1ccc(N(=O)=O)cc1)C)C(=O)OC(C)(C)C |
| Title of publication | The acyl nitroso Diels‒Alder (ANDA) reaction of sorbate derivatives: an X-ray and 15N NMR study with an application to amino-acid synthesis |
| Authors of publication | Bollans, Lee; Bacsa, John; Iggo, Jonathan A.; Morris, Gareth A.; Stachulski, Andrew V. |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2009 |
| Journal volume | 7 |
| Journal issue | 21 |
| Pages of publication | 4531 - 4538 |
| a | 5.8725 ± 0.0014 Å |
| b | 10.826 ± 0.003 Å |
| c | 14.459 ± 0.003 Å |
| α | 74.694 ± 0.004° |
| β | 88.672 ± 0.004° |
| γ | 85.198 ± 0.004° |
| Cell volume | 883.5 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.045 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.1029 |
| Weighted residual factors for all reflections included in the refinement | 0.1056 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7150760.cif |
| 180293 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/07. |
7150760.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7150760.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7150760.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
7150760.cif |
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