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Information card for entry 7151174
Preview
| Coordinates | 7151174.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C21 H24 N2 O |
|---|---|
| Calculated formula | C21 H24 N2 O |
| SMILES | O=C(N[C@@H](C)c1ccccc1)C1=C(c2ccccc2N([C@H]1C)C)C |
| Title of publication | Consideration of molecular arrangements in regio- and enantioselective reduction of an NAD model compound controlled by carbonyl oxygen orientation. |
| Authors of publication | Mikata, Yuji; Aida, Shiho; Inaba, Yoko; Yano, Shigenobu |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2007 |
| Journal volume | 5 |
| Journal issue | 23 |
| Pages of publication | 3834 - 3841 |
| a | 5.3478 ± 0.001 Å |
| b | 13.519 ± 0.003 Å |
| c | 23.99 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1734.4 ± 0.6 Å3 |
| Cell temperature | 173.1 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 significantly intense reflections | 0.039 |
| Weighted residual factors for all reflections included in the refinement | 0.115 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.155 |
| Diffraction radiation wavelength | 0.7107 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. |
7151174.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7151174.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151174.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151174.cif |
| 1188 | 2010-06-06 | cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories. |
7151174.cif |
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Users of the data should acknowledge the original authors of the
structural data.