Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2235405
Preview
| Coordinates | 2235405.cif |
|---|---|
| Structure factors | 2235405.hkl |
| Original IUCr paper | HTML |
| Chemical name | 7-{4-[(1,3-Benzodioxol-5-yl)methyl]piperazin-1-yl}-1-cyclopropyl-6- fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid |
|---|---|
| Formula | C25 H24 F N3 O5 |
| Calculated formula | C25 H24 F N3 O5 |
| SMILES | Fc1cc2c(cc1N1CCN(CC1)Cc1ccc3c(c1)OCO3)n(cc(c2=O)C(=O)O)C1CC1 |
| Title of publication | 7-{4-[(1,3-Benzodioxol-5-yl)methyl]piperazin-1-yl}-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid |
| Authors of publication | Wang, Shuo; Shan, Guangzhi; Guo, Huiyuan; Liu, Mingliang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2264 |
| a | 8.62 ± 0.0005 Å |
| b | 9.7068 ± 0.0009 Å |
| c | 13.768 ± 0.0013 Å |
| α | 79.089 ± 0.008° |
| β | 76 ± 0.006° |
| γ | 87.939 ± 0.006° |
| Cell volume | 1097.52 ± 0.16 Å3 |
| Cell temperature | 118 ± 2 K |
| Ambient diffraction temperature | 118 ± 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 | 0.0389 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.0958 |
| Weighted residual factors for all reflections included in the refinement | 0.0993 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181276 (current) | 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 2/23/54. |
2235405.cif 2235405.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. |
2235405.cif 2235405.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235405.cif 2235405.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. | 2235405.cif 2235405.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235405.cif 2235405.hkl |
| 63866 | 2012-08-10 | cif/ Adding structures of 2235405 via cif-deposit CGI script. |
2235405.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.