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Information card for entry 2233688
Preview
| Coordinates | 2233688.cif |
|---|---|
| Structure factors | 2233688.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1,3-Bis[2-hydroxy-2-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydro-2<i>H</i>- furo[2,3-<i>d</i>][1,3]dioxol-5-yl)ethyl]-2,3-dihydro-1<i>H</i>- 1,3-benzodiazol-2-one |
|---|---|
| Formula | C27 H38 N2 O11 |
| Calculated formula | C27 H38 N2 O11 |
| SMILES | O(C)[C@@H]1[C@H]2OC(O[C@H]2O[C@@H]1[C@H](O)Cn1c2ccccc2n(c1=O)C[C@@H](O)[C@H]1O[C@@H]2OC(O[C@@H]2[C@H]1OC)(C)C)(C)C |
| Title of publication | 1,3-Bis[2-hydroxy-2-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydro-2<i>H</i>-furo[2,3-<i>d</i>][1,3]dioxol-5-yl)ethyl]-2,3-dihydro-1<i>H</i>-1,3-benzodiazol-2-one |
| Authors of publication | Lakhrissi, Brahim; Massoui, Mohamed; Ramli, Youssef; Essassi, El Mokhtar; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | o351 |
| a | 30.5551 ± 0.0008 Å |
| b | 5.3132 ± 0.0001 Å |
| c | 17.8757 ± 0.0005 Å |
| α | 90° |
| β | 98.267 ± 0.002° |
| γ | 90° |
| Cell volume | 2871.88 ± 0.12 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0658 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.1168 |
| Weighted residual factors for all reflections included in the refinement | 0.1335 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2233688.cif 2233688.hkl |
| 181258 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/36. |
2233688.cif 2233688.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2233688.cif 2233688.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233688.cif 2233688.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2233688.cif 2233688.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233688.cif 2233688.hkl |
| 38502 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233688 via cif-deposit CGI script. |
2233688.cif |
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Users of the data should acknowledge the original authors of the
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