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Information card for entry 2203752
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Coordinates | 2203752.cif |
---|---|
Original IUCr paper | HTML |
External links | ChemSpider |
Chemical name | 2-(4‒chlorophenyl)-5-methyl-7,8,9,10-tetrahydro-6H- cyclohepta[e][1,3]oxazolo[3,2-a]pyridin-11-ium perchlorate |
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Formula | C19 H19 Cl2 N O5 |
Calculated formula | C19 H19 Cl2 N O5 |
SMILES | Clc1ccc(c2oc3[n+](c2)c2c(c(c3)C)CCCCC2)cc1.Cl(=O)(=O)(=O)[O-] |
Title of publication | 2-(4-Chlorophenyl)-5-methyl-7,8,9,10-tetrahydro-6<i>H</i>-cyclohepta[<i>e</i>][1,3]oxazolo[3,2-<i>a</i>]pyridin-11-ium perchlorate |
Authors of publication | Dmitry V. Albov; Victor B. Rybakov; Eugene V. Babaev; Leonid A. Aslanov |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2004 |
Journal volume | 60 |
Journal issue | 6 |
Pages of publication | o1096 - o1097 |
a | 7.894 ± 0.003 Å |
b | 18.492 ± 0.003 Å |
c | 13.271 ± 0.002 Å |
α | 90° |
β | 101.46 ± 0.02° |
γ | 90° |
Cell volume | 1898.6 ± 0.8 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0458 |
Residual factor for significantly intense reflections | 0.0419 |
Weighted residual factors for significantly intense reflections | 0.1036 |
Weighted residual factors for all reflections included in the refinement | 0.1068 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.978 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/2203752.html
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