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Information card for entry 1513313
Preview
| Coordinates | 1513313.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H19 N O6 |
|---|---|
| Calculated formula | C17 H19 N O6 |
| SMILES | C1COC2(CC3=C(CO2)CCN2C(=O)C[C@@]45C=C[C@@H](C[C@]324)OO5)O1.C1COC2(CC3=C(CO2)CCN2C(=O)C[C@]45C=C[C@H](C[C@@]324)OO5)O1 |
| Title of publication | Total syntheses of (±)-β-erythroidine and (±)-8-oxo-β-erythroidine by an intramolecular Diels-Alder cycloaddition of a 2-amidoacrolein |
| Authors of publication | He, Yong; Funk, Raymond L. |
| Journal of publication | Organic Letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 17 |
| Pages of publication | 3689 - 3692 |
| a | 14.765 ± 0.006 Å |
| b | 22.301 ± 0.008 Å |
| c | 9.509 ± 0.004 Å |
| α | 90° |
| β | 97.598 ± 0.008° |
| γ | 90° |
| Cell volume | 3104 ± 2 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1204 |
| Residual factor for significantly intense reflections | 0.0601 |
| Weighted residual factors for significantly intense reflections | 0.1135 |
| Weighted residual factors for all reflections included in the refinement | 0.1257 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.716 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 1506117 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218638 (current) | 2019-09-20 | cif/1/ Marked entry 1513313 as a duplicate of entry 1506117. |
1513313.cif |
| 218637 | 2019-09-20 | cif/1/ Updated bibliographic information in entries 1506116-1506119, 1513313, 1516756. |
1513313.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. |
1513313.cif |
| 108723 | 2014-04-03 | cif/1 Fixing formula and Z values |
1513313.cif |
| 99230 | 2014-01-30 | cif/ Adding structures of 1513313 via cif-deposit CGI script. |
1513313.cif |
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Users of the data should acknowledge the original authors of the
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