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Information card for entry 2236233
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| Coordinates | 2236233.cif |
|---|---|
| Structure factors | 2236233.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 7-[(7<i>S</i>)-7-Azaniumyl-5-azaspiro[2.4]hept-5-yl]-8-chloro-6-fluoro-1- [(1<i>S</i>,2<i>R</i>)-2-fluorocyclopropyl]-4-oxo-1,4-dihydroquinoline- 3-carboxylate methanol monosolvate |
|---|---|
| Formula | C20 H22 Cl F2 N3 O4 |
| Calculated formula | C20 H22 Cl F2 N3 O4 |
| SMILES | Clc1c(N2CC3([C@H]([NH3+])C2)CC3)c(F)cc2c(=O)c(cn(c12)[C@H]1[C@@H](F)C1)C(=O)[O-].OC |
| Title of publication | 7-[(7<i>S</i>)-7-Azaniumyl-5-azaspiro[2.4]hept-5-yl]-8-chloro-6-fluoro-1-[(1<i>S</i>,2<i>R</i>)-2-fluorocyclopropyl]-4-oxo-1,4-dihydroquinoline-3-carboxylate methanol monosolvate |
| Authors of publication | Xu, Wen-jie; Qiu, Xue-hui; Hua, Huai-jie; Tan, Song-de; Ding, Hai-yan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | o2794 |
| a | 8.7455 ± 0.0003 Å |
| b | 8.2968 ± 0.0003 Å |
| c | 14.0638 ± 0.0004 Å |
| α | 90° |
| β | 104.474 ± 0.003° |
| γ | 90° |
| Cell volume | 988.08 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0434 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.0955 |
| Weighted residual factors for all reflections included in the refinement | 0.0998 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 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. |
2236233.cif 2236233.hkl |
| 181284 | 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 2/23/62. |
2236233.cif 2236233.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. |
2236233.cif 2236233.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236233.cif 2236233.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. | 2236233.cif 2236233.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236233.cif 2236233.hkl |
| 69802 | 2012-12-21 | cif/ Adding structures of 2236233 via cif-deposit CGI script. |
2236233.cif |
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Users of the data should acknowledge the original authors of the
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