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Information card for entry 2022767
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| Coordinates | 2022767.cif |
|---|---|
| Structure factors | 2022767.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(4,5-Dimethoxy-2,3-dinitrophenyl)-2-methylpropyl <i>N</i>-butylcarbamate |
|---|---|
| Formula | C17 H25 N3 O8 |
| Calculated formula | C17 H25 N3 O8 |
| SMILES | O=N(=O)c1c(cc(OC)c(OC)c1N(=O)=O)C(OC(=O)NCCCC)C(C)C |
| Title of publication | Synthesis and structure of photodegradable 1-(4,5-dimeth-oxy-2,3-di-nitro-phen-yl)-2-methyl-propyl <i>N</i>-butyl-carbamate. |
| Authors of publication | Honda, Takafumi; Ito, Michiko; Yamaguchi, Kazuo; Kasuga, Noriko Chikaraishi; Sato, Hiroyasu |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 6 |
| Pages of publication | 549 - 551 |
| a | 9.949 ± 0.0004 Å |
| b | 19.9223 ± 0.0008 Å |
| c | 10.2378 ± 0.0004 Å |
| α | 90° |
| β | 97.616 ± 0.004° |
| γ | 90° |
| Cell volume | 2011.3 ± 0.14 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | I 1 a 1 |
| Hall space group symbol | I -2ya |
| Residual factor for all reflections | 0.0608 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.0869 |
| Weighted residual factors for all reflections included in the refinement | 0.0939 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 285050 (current) | 2023-07-06 | cif/ Updating files of 2022767 Original log message: Adding full bibliography for 2022767.cif. |
2022767.cif 2022767.hkl |
| 283813 | 2023-05-17 | cif/ hkl/ Adding structures of 2022767 via cif-deposit CGI script. |
2022767.cif 2022767.hkl |
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Users of the data should acknowledge the original authors of the
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