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Information card for entry 8102345
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| Coordinates | 8102345.cif |
|---|---|
| External links | PubChem |
| Chemical name | 2,3,6a,9-tetrahydro-1H-6,9-methanopyrrolo[2,1-i][2,1]benzisothiazol-10(6H)-one 5,5-dioxide |
|---|---|
| Formula | C11 H13 N O3 S |
| Calculated formula | C11 H13 N O3 S |
| SMILES | C1(=O)[C@@]23[C@@H]4C=C[C@H]1C[C@@H]4S(=O)(=O)N3CCC2.C1(=O)[C@]23[C@H]4C=C[C@@H]1C[C@H]4S(=O)(=O)N3CCC2 |
| Title of publication | Crystal structure of 2,3,6a,9-tetrahydro-1H-6,9-methanopyrrolo[2,1-i][2,1]benzisothiazol-10(6H)-one 5,5-dioxide, C11H13NO3S |
| Authors of publication | Huan Liang; Sylvain Canesi; Brian O. Patrick; Marco A. Ciufolini |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2009 |
| Journal volume | 224 |
| Journal issue | 1 |
| Pages of publication | 83 |
| a | 11.5644 ± 0.0017 Å |
| b | 16.574 ± 0.002 Å |
| c | 12.1519 ± 0.0019 Å |
| α | 90° |
| β | 116.832 ± 0.006° |
| γ | 90° |
| Cell volume | 2078.4 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.0396 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.0905 |
| Weighted residual factors for all reflections included in the refinement | 0.0943 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8102345.cif |
| 176728 | 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 8. |
8102345.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102345.cif |
| 13084 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102345 via cif-deposit CGI script. |
8102345.cif |
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