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Information card for entry 2232110
Preview
| Coordinates | 2232110.cif |
|---|---|
| Structure factors | 2232110.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 7-[(1<i>S</i>,6<i>S</i>)-8-aza-2-azoniabicyclo[4.3.0]non-8-yl]-1-cyclopropyl-6- fluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid chloride monohydrate |
|---|---|
| Formula | C21 H27 Cl F N3 O5 |
| Calculated formula | C21 H27 Cl F N3 O5 |
| SMILES | [Cl-].[NH2+]1CCC[C@@H]2[C@H]1CN(C2)c1c(OC)c2n(cc(c(=O)c2cc1F)C(=O)O)C1CC1.O |
| Title of publication | Moxifloxacinium chloride monohydrate |
| Authors of publication | Qian, Jing-Jing; Gu, Jian-Ming; Shen, Jin; Hu, Xiu-Rong; Wu, Su-Xiang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2773 - o2774 |
| a | 6.728 ± 0.0003 Å |
| b | 10.6406 ± 0.0005 Å |
| c | 15.3127 ± 0.0007 Å |
| α | 91.7293 ± 0.0014° |
| β | 91.1313 ± 0.0013° |
| γ | 100.882 ± 0.0013° |
| Cell volume | 1075.67 ± 0.09 Å3 |
| Cell temperature | 296 ± 1 K |
| Ambient diffraction temperature | 296 ± 1 K |
| Number of distinct elements | 6 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0678 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.0895 |
| Weighted residual factors for all reflections included in the refinement | 0.1177 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2232110.cif 2232110.hkl |
| 201979 | 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. |
2232110.cif 2232110.hkl |
| 181243 | 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 2/23/21. |
2232110.cif 2232110.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. |
2232110.cif 2232110.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232110.cif 2232110.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. | 2232110.cif 2232110.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2232110.cif 2232110.hkl |
| 29404 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232110 via cif-deposit CGI script. |
2232110.cif |
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Users of the data should acknowledge the original authors of the
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