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Information card for entry 7151280
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| Coordinates | 7151280.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C17 H27 N3 O |
|---|---|
| Calculated formula | C17 H27 N3 O |
| SMILES | O=C(N[C@H]1[C@H](N(C)C)CCCC1)N[C@@H](C)c1ccccc1 |
| Title of publication | Structural optimization of thiourea-based bifunctional organocatalysts for the highly enantioselective dynamic kinetic resolution of azlactones. |
| Authors of publication | Berkessel, Albrecht; Mukherjee, Santanu; Müller, Thomas N; Cleemann, Felix; Roland, Katrin; Brandenburg, Marc; Neudörfl, Jörg-M; Lex, Johann |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2006 |
| Journal volume | 4 |
| Journal issue | 23 |
| Pages of publication | 4319 - 4330 |
| a | 9.1661 ± 0.0004 Å |
| b | 11.3191 ± 0.0006 Å |
| c | 15.5757 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1616.01 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0475 |
| Residual factor for significantly intense reflections | 0.0339 |
| Weighted residual factors for significantly intense reflections | 0.0683 |
| Weighted residual factors for all reflections included in the refinement | 0.0724 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
| 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. |
7151280.cif |
| 180298 | 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 7/15/12. |
7151280.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151280.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151280.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7151280.cif |
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Users of the data should acknowledge the original authors of the
structural data.