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Information card for entry 1508181
Preview
| Coordinates | 1508181.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | 6MesDACNO2Benzaldehyde |
|---|---|
| Formula | C31 H33 N3 O5 |
| Calculated formula | C31 H33 N3 O5 |
| SMILES | N1(C2(N(C(=O)C(C1=O)(C)C)c1c(cc(cc1C)C)C)OC2c1ccc(N(=O)=O)cc1)c1c(cc(cc1C)C)C |
| Title of publication | Diamidocarbenes as versatile and reversible [2 + 1] cycloaddition reagents. |
| Authors of publication | Moerdyk, Jonathan P.; Bielawski, Christopher W. |
| Journal of publication | Nature chemistry |
| Year of publication | 2012 |
| Journal volume | 4 |
| Journal issue | 4 |
| Pages of publication | 275 - 280 |
| a | 15.9318 ± 0.0006 Å |
| b | 14.2492 ± 0.0005 Å |
| c | 24.1259 ± 0.0009 Å |
| α | 90° |
| β | 93.8 ± 0.001° |
| γ | 90° |
| Cell volume | 5464.9 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 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 | 0.0835 |
| Residual factor for significantly intense reflections | 0.0544 |
| Weighted residual factors for significantly intense reflections | 0.1244 |
| Weighted residual factors for all reflections included in the refinement | 0.1415 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1508181.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1508181.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1508181.cif |
| 62727 | 2012-07-09 | cif/ Adding structures of 1508181 via cif-deposit CGI script. |
1508181.cif |
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Users of the data should acknowledge the original authors of the
structural data.