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Information card for entry 1505864
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| Coordinates | 1505864.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Bicyclo[1.1.1]pentane-1,2,3,4-tetracarboxylic acid 2,4-dimethyl ester |
|---|---|
| Formula | C11 H12 O8 |
| Calculated formula | C11 H12 O8 |
| SMILES | C12(C(C(C2C(=O)OC)(C1)C(=O)O)C(=O)OC)C(=O)O |
| Title of publication | cis-endo-Bicyclo[1.1.1]pentane-1,2,3,4- tetracarboxylic acid and its derivatives. |
| Authors of publication | Mazal, Ctibor; Skarka, Ondrej; Kaleta, Jirí; Michl, Josef |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 4 |
| Pages of publication | 749 - 752 |
| a | 8.3528 ± 0.0017 Å |
| b | 11.293 ± 0.002 Å |
| c | 27.476 ± 0.006 Å |
| α | 89.93 ± 0.03° |
| β | 89.86 ± 0.03° |
| γ | 73.88 ± 0.03° |
| Cell volume | 2489.9 ± 0.9 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0973 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.1049 |
| Weighted residual factors for all reflections included in the refinement | 0.1157 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.983 |
| Diffraction radiation wavelength | 0.71069 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. |
1505864.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505864.cif |
| 47803 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505864, 1505865 via cif-deposit CGI script. |
1505864.cif |
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Users of the data should acknowledge the original authors of the
structural data.