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Information card for entry 1515377
Preview
| Coordinates | 1515377.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Biotin[6]uril |
|---|---|
| Formula | C70 H108 N12 O20 S6 |
| Calculated formula | C70 H107.621 N12 O20 S6 |
| SMILES | OC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1N1CN3[C@@H]4[C@H](CCCCC(=O)O)SC[C@@H]4N(C3=O)CN3[C@H]4CS[C@H]([C@H]4N(C3=O)CN3[C@@H]4[C@H](CCCCC(=O)O)SC[C@@H]4N(CN4C(=O)N(CN5C(=O)N(CN2C1=O)[C@H]1CS[C@H]([C@@H]51)CCCCC(=O)O)[C@@H]1[C@H](CCCCC(=O)O)SC[C@H]41)C3=O)CCCCC(=O)O.CCO.CCO |
| Title of publication | Discovery of a cyclic 6 + 6 hexamer of d-biotin and formaldehyde |
| Authors of publication | Lisbjerg, Micke; Jessen, Bo M.; Rasmussen, Brian; Nielsen, Bjarne E.; Madsen, Anders Ø.; Pittelkow, Michael |
| Journal of publication | Chemical Science |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 7 |
| Pages of publication | 2647 |
| a | 12.181 ± 0.0011 Å |
| b | 16.841 ± 0.004 Å |
| c | 20.805 ± 0.0014 Å |
| α | 90° |
| β | 102.322 ± 0.014° |
| γ | 90° |
| Cell volume | 4169.6 ± 1.1 Å3 |
| Cell temperature | 122 K |
| Ambient diffraction temperature | 122.15 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 | 0.114 |
| Residual factor for significantly intense reflections | 0.0758 |
| Weighted residual factors for significantly intense reflections | 0.201 |
| Weighted residual factors for all reflections included in the refinement | 0.2322 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1515377.cif |
| 116150 | 2014-06-07 | cif/ Updating files of 1515377, 1515378 Original log message: Adding full bibliography for 1515377--1515378.cif. |
1515377.cif |
| 111449 | 2014-04-23 | cif/ Adding structures of 1515377, 1515378 via cif-deposit CGI script. |
1515377.cif |
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