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Information card for entry 1506563
Preview
| Coordinates | 1506563.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C13 H18 O3 |
|---|---|
| Calculated formula | C13 H18 O3 |
| SMILES | O[C@@H]1[C@H](C(OC)OC)CCc2ccccc12 |
| Title of publication | Reductive cross-aldol reaction using bromoaldehyde and an aldehyde mediated by germanium(II): one-pot, large-scale protocol. |
| Authors of publication | Yasuda, Makoto; Tanaka, Shin-Ya; Baba, Akio |
| Journal of publication | Organic letters |
| Year of publication | 2005 |
| Journal volume | 7 |
| Journal issue | 9 |
| Pages of publication | 1845 - 1848 |
| a | 7.872 ± 0.001 Å |
| b | 7.923 ± 0.001 Å |
| c | 9.822 ± 0.001 Å |
| α | 90° |
| β | 98.156 ± 0.009° |
| γ | 90° |
| Cell volume | 606.4 ± 0.13 Å3 |
| Cell temperature | 296.2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for significantly intense reflections | 0.0521 |
| Weighted residual factors for all reflections included in the refinement | 0.1256 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.159 |
| Diffraction radiation wavelength | 0.7107 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. |
1506563.cif |
| 193981 | 2017-03-05 | cod/ (antanas@kurmis) Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the cod-tools repository (rev. 5006). The correction was mainly focused on removing misspelt versions of the '_geom_*' data items. |
1506563.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1506563.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506563.cif |
| 50406 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506563 via cif-deposit CGI script. |
1506563.cif |
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Users of the data should acknowledge the original authors of the
structural data.