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Information card for entry 4121809
Preview
| Coordinates | 4121809.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H25.33333 F N3 O6.66667 |
|---|---|
| Calculated formula | C17 H25.3333 F N3 O6.66667 |
| SMILES | Fc1c(N2CC[NH2+]CC2)cc2n(cc(C(=O)[O-])c(=O)c2c1)C1CC1.O.O.O.O |
| Title of publication | Packing Interactions in Hydrated and Anhydrous Forms of the Antibiotic Ciprofloxacin: a Solid-State NMR, X-ray Diffraction, and Computer Simulation Study |
| Authors of publication | Mafra, Luís; Santos, Sérgio M.; Siegel, Renée; Alves, Inês; Paz, Filipe A. Almeida; Dudenko, Dmytro; Spiess, Hans W. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Journal issue | 1 |
| Pages of publication | 71 - 74 |
| a | 13.8921 ± 0.0004 Å |
| b | 15.077 ± 0.0005 Å |
| c | 16.2208 ± 0.0005 Å |
| α | 111.497 ± 0.001° |
| β | 105.984 ± 0.001° |
| γ | 106.199 ± 0.001° |
| Cell volume | 2751.22 ± 0.16 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0852 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.1206 |
| Weighted residual factors for all reflections included in the refinement | 0.1393 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 4117243 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 219258 (current) | 2019-10-10 | cif/4/ Marked entry 4121809 as a duplicate of entry 4117243. |
4121809.cif |
| 219257 | 2019-10-10 | cif/4/ Updated bibliographic information in entries 4117243-4117244, 4121809. |
4121809.cif |
| 179020 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/18. |
4121809.cif |
| 169888 | 2015-10-30 | cif/4 Fixing Z values and formulae |
4121809.cif |
| 113633 | 2014-05-13 | cif/ Adding structures of 4121809 via cif-deposit CGI script. |
4121809.cif |
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