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Information card for entry 1505010
Preview
| Coordinates | 1505010.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C33 H39 B N4 O2 |
|---|---|
| Calculated formula | C33 H39 B N4 O2 |
| SMILES | [N+](C)(C)(C)CC(=O)NNC(=O)C.N#CC.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Ultra-Easy Access to NH2-Functionalized TSILs, Their Potential as Highly Volume-Efficient Electrophile Scavengers, and Insights into the Electronics of Girard's Reagent T, A Venerable Chemical Work Horse |
| Authors of publication | Soutullo, Morgan D.; Odom, Carl I.; Salter, E. Alan; Stenson, Alexandra C.; Sykora, Richard E.; Wierzbicki, Andrzej; Davis, James H. |
| Journal of publication | Journal of Combinatorial Chemistry |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 4 |
| Pages of publication | 571 |
| a | 14.1478 ± 0.0011 Å |
| b | 10.2584 ± 0.0008 Å |
| c | 21.693 ± 0.007 Å |
| α | 90° |
| β | 103.87 ± 0.01° |
| γ | 90° |
| Cell volume | 3056.6 ± 1.1 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 290 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0923 |
| Residual factor for significantly intense reflections | 0.0597 |
| Weighted residual factors for significantly intense reflections | 0.1672 |
| Weighted residual factors for all reflections included in the refinement | 0.1893 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 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. |
1505010.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. |
1505010.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505010.cif |
| 44791 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505007, 1505008, 1505009, 1505010 via cif-deposit CGI script. |
1505010.cif |
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Users of the data should acknowledge the original authors of the
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