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Information card for entry 4027196
Preview
| Coordinates | 4027196.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H25 N O4 S |
|---|---|
| Calculated formula | C23 H25 N O4 S |
| SMILES | c12c(cccc1)nc(c1cc(cc(c1)[C@]13[C@@](C(C)(C)CO1)(C(C)(C)C)OO3)O)s2.c12c(cccc1)nc(c1cc(cc(c1)[C@@]13[C@](C(C)(C)CO1)(C(C)(C)C)OO3)O)s2 |
| Title of publication | Base-Induced Chemiluminescent Decomposition of Bicyclic Dioxetanes Bearing a (Benzothiazol-2-yl)-3-hydroxyphenyl Group: A Radiationless Pathway Leading to Marked Decline of Chemiluminescence Efficiency |
| Authors of publication | Masatoshi, Tanimura; Nobuko Watanabe; Hisako K. Ijuin; Masakatsu Matsumoto |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 4725 - 4731 |
| a | 7.98 ± 0.002 Å |
| b | 20.081 ± 0.006 Å |
| c | 12.971 ± 0.004 Å |
| α | 90° |
| β | 90.084 ± 0.009° |
| γ | 90° |
| Cell volume | 2078.6 ± 1 Å3 |
| Cell temperature | 140 K |
| Ambient diffraction temperature | 140 K |
| Number of distinct elements | 5 |
| 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 | 0.1025 |
| Residual factor for significantly intense reflections | 0.0806 |
| Weighted residual factors for significantly intense reflections | 0.2453 |
| Weighted residual factors for all reflections included in the refinement | 0.2693 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4027196.cif |
| 178450 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/71. |
4027196.cif |
| 81264 | 2013-04-14 | cif/ Adding structures of 4027196 via cif-deposit CGI script. |
4027196.cif |
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