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Information card for entry 7203305
Preview
| Coordinates | 7203305.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C21 H27 N O3 |
|---|---|
| Calculated formula | C21 H27 N O3 |
| SMILES | c1(ccc(cc1)C(=O)[O-])C(=O)C(CC)CC.c1(ccccc1)[C@@H](C)[NH3+] |
| Title of publication | Engineering acyclic alkyl aryl ketones for enantioselective Norrish/Yang type II photochemistry in the crystalline state |
| Authors of publication | Xia, Wujiong; Yang, Chao; Scheffer, John R.; Patrick, Brian O. |
| Journal of publication | CrystEngComm |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 5 |
| Pages of publication | 388 |
| a | 6.121 ± 0.002 Å |
| b | 7.073 ± 0.003 Å |
| c | 45.3 ± 0.02 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1961.2 ± 1.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.1562 |
| Residual factor for significantly intense reflections | 0.1381 |
| Weighted residual factors for significantly intense reflections | 0.3567 |
| Weighted residual factors for all reflections included in the refinement | 0.3664 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.426 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7203305.cif |
| 202017 | 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. |
7203305.cif |
| 180364 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/33. |
7203305.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7203305.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7203305.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7203305.cif |
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Users of the data should acknowledge the original authors of the
structural data.