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Information card for entry 1507403
Preview
| Coordinates | 1507403.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C41 H43 N3 O8 |
|---|---|
| Calculated formula | C41 H43 N3 O8 |
| SMILES | O=C1N[C@H]([C@@H](OC(=O)[C@@H]2[C@@H]3[C@]4(O[C@@H]2C=C4)[C@H](N(C3=O)Cc2ccc(OC)cc2)C(=O)N(CC=CCC1)Cc1ccccc1)c1ccccc1)COC |
| Title of publication | Stereochemical control of skeletal diversity. |
| Authors of publication | Sello, Jason K.; Andreana, Peter R.; Lee, Daesung; Schreiber, Stuart L. |
| Journal of publication | Organic letters |
| Year of publication | 2003 |
| Journal volume | 5 |
| Journal issue | 22 |
| Pages of publication | 4125 - 4127 |
| a | 9.4799 ± 0.0005 Å |
| b | 17.1466 ± 0.0009 Å |
| c | 23.3272 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3791.8 ± 0.4 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 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 | 0.0897 |
| Residual factor for significantly intense reflections | 0.0718 |
| Weighted residual factors for significantly intense reflections | 0.1741 |
| Weighted residual factors for all reflections included in the refinement | 0.1864 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 0.71073 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. |
1507403.cif |
| 176729 | 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. |
1507403.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). |
1507403.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507403.cif |
| 53894 | 2012-04-20 | cif/ Adding structures of 1507401, 1507402, 1507403, 1507404 via cif-deposit CGI script. |
1507403.cif |
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Users of the data should acknowledge the original authors of the
structural data.