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Information card for entry 7205667
Preview
| Coordinates | 7205667.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C41 H43 N3 O8 S |
|---|---|
| Calculated formula | C41 H43 N3 O8 S |
| SMILES | S1c2c(cccc2)C(=O)N(c2c1cccc2)CC(=O)[O-].O1[C@H]2CC(=O)N3c4cc(OC)c(OC)cc4[C@]45[C@@H]3[C@H]2[C@@H]2C(=CC1)C[NH+](CC4)[C@H]5C2.O=C(C)C |
| Title of publication | Uncommon crystal motif of brucine in its diastereomeric salt with (11-oxo-11H-dibenzo[b,f][1,4]thiazepin-10-yl)-acetic acid: a case of possible crystallization-induced dynamic resolution |
| Authors of publication | Altamura, Maria; Guidi, Antonio; Jierry, Loïc; Paoli, Paola; Rossi, Patrizia |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 7 |
| Pages of publication | 2310 |
| a | 9.41 ± 0.001 Å |
| b | 13.033 ± 0.001 Å |
| c | 15.183 ± 0.002 Å |
| α | 90° |
| β | 103.112 ± 0.009° |
| γ | 90° |
| Cell volume | 1813.5 ± 0.3 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0671 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.0763 |
| Weighted residual factors for all reflections included in the refinement | 0.0834 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.84 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180387 (current) | 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 7/20/56. |
7205667.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205667.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205667.cif |
| 20984 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7205667 via cif-deposit CGI script. |
7205667.cif |
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Users of the data should acknowledge the original authors of the
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