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Information card for entry 2017463
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 2017463.cif |
---|---|
Original IUCr paper | HTML |
External links | ChemSpider |
Common name | 6-amino-7-methoxy-1,4-dihydroquinoxaline-2,3-dione hydrochloride hydrate |
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Chemical name | 7-Methoxy-2,3-dioxo-1,4-dihydroquinoxalin-6-aminium chloride monohydrate |
Formula | C9 H12 Cl N3 O4 |
Calculated formula | C9 H12 Cl N3 O4 |
SMILES | [Cl-].O.O=C1Nc2c(NC1=O)cc([NH3+])c(OC)c2 |
Title of publication | 7-Methoxy-2,3-dioxo-1,4-dihydroquinoxalin-6-aminium chloride monohydrate |
Authors of publication | Brüning, Jürgen; Peters, Alexander; Bats, Jan W.; Schmidt, Martin U. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2010 |
Journal volume | 66 |
Journal issue | 1 |
Pages of publication | o1 - o4 |
a | 6.7339 ± 0.0011 Å |
b | 15.469 ± 0.004 Å |
c | 21.327 ± 0.004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2221.6 ± 0.8 Å3 |
Cell temperature | 168 ± 2 K |
Ambient diffraction temperature | 168 ± 2 K |
Number of distinct elements | 5 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.1465 |
Residual factor for significantly intense reflections | 0.0538 |
Weighted residual factors for significantly intense reflections | 0.0918 |
Weighted residual factors for all reflections included in the refinement | 0.1174 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.993 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2017463.html
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