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Information card for entry 8102389
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Coordinates | 8102389.cif |
---|---|
External links | ChemSpider |
Chemical name | 1-Cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(3-methyl- 1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid chloridate C19H23ClFN3O4 |
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Formula | C19 H23 Cl F N3 O4 |
Calculated formula | C19 H23 Cl F N3 O4 |
SMILES | [Cl-].Fc1cc2c(n(cc(C(=O)O)c2=O)C2CC2)c(OC)c1N1CC[NH2+]C(C)C1 |
Title of publication | Crystal structure of 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methyl-1-piperazinyl)-1,4-dihydro-4-oxo-3- quinolinecarboxylic acid hydrochloride, [C19H23FN3O4]Cl |
Authors of publication | Liang-Cai Yu; Yong Xia; Sheng-Li Liu |
Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
Year of publication | 2009 |
Journal volume | 224 |
Journal issue | 2 |
Pages of publication | 237 |
a | 10.833 ± 0.004 Å |
b | 7.683 ± 0.002 Å |
c | 23.976 ± 0.008 Å |
α | 90° |
β | 91.114 ± 0.016° |
γ | 90° |
Cell volume | 1995.1 ± 1.1 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0863 |
Residual factor for significantly intense reflections | 0.0496 |
Weighted residual factors for significantly intense reflections | 0.133 |
Weighted residual factors for all reflections included in the refinement | 0.1565 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
202018 (current) | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8102389.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. |
8102389.cif |
35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102389.cif |
13128 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102389 via cif-deposit CGI script. |
8102389.cif |
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Users of the data should acknowledge the original authors of the
structural data.