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Information card for entry 1504566
Preview
| Coordinates | 1504566.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H45 N2 O9 |
|---|---|
| Calculated formula | C38 H45 N2 O9 |
| SMILES | c1(c2cc(c(c3c2C[C@H]2[C@H]4C=C(C(=O)C[C@@]34CCN2C)OC)O)OC)cc(c(c2c1C[C@H]1[C@H]3C=C(C(=O)C[C@@]23CCN1C)OC)O)OC.O |
| Title of publication | Biocatalyzed cross-coupling of sinomenine and guaiacol by Antrodiella semisupina. |
| Authors of publication | Deng, Zhang-Shuang; Li, Jian-Xin; Teng, Peng; Li, Peng; Sun, Xiao-Ru |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 6 |
| Pages of publication | 1119 - 1122 |
| a | 10.838 ± 0.004 Å |
| b | 16.454 ± 0.006 Å |
| c | 22.53 ± 0.009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4018 ± 3 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 | 0.1152 |
| Residual factor for significantly intense reflections | 0.1073 |
| Weighted residual factors for significantly intense reflections | 0.3028 |
| Weighted residual factors for all reflections included in the refinement | 0.3148 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.376 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1504566.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
1504566.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504566.cif |
| 42179 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504566 via cif-deposit CGI script. |
1504566.cif |
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