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Information card for entry 4029072
Preview
Coordinates | 4029072.cif |
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Original paper (by DOI) | HTML |
Chemical name | N-(Ferrocenylmethyl)-N-phenethylbenzo[d]thiazol-2-amine |
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Formula | C26 H24 Fe N2 S |
Calculated formula | C26 H24 Fe N2 S |
SMILES | [Fe]12345678([cH]9[cH]4[cH]3[cH]2[c]19CN(c1sc2c(n1)cccc2)CCc1ccccc1)[cH]1[cH]6[cH]7[cH]5[cH]81 |
Title of publication | Synthesis of 2-N/S/C-substituted benzothiazoles via intramolecular cyclative cleavage of benzotriazole ring. |
Authors of publication | Kumar, Dhananjay; Mishra, Bhuwan B.; Tiwari, Vinod K. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 1 |
Pages of publication | 251 - 266 |
a | 5.794 ± 0.005 Å |
b | 18.784 ± 0.005 Å |
c | 19.784 ± 0.005 Å |
α | 88.613 ± 0.005° |
β | 86.767 ± 0.005° |
γ | 88.134 ± 0.005° |
Cell volume | 2148 ± 2 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.1382 |
Residual factor for significantly intense reflections | 0.0809 |
Weighted residual factors for significantly intense reflections | 0.1627 |
Weighted residual factors for all reflections included in the refinement | 0.1926 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
Diffraction radiation probe | x-ray |
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/4029072.html
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