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Information card for entry 2240265
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| Coordinates | 2240265.cif |
|---|---|
| Structure factors | 2240265.hkl |
| Original IUCr paper | HTML |
| Common name | N-(tert-butoxycarbonyl)glycyl-(Z)-β-bromo-dehydroalanine methyl ester |
|---|---|
| Chemical name | <i>N</i>-(<i>tert</i>-Butoxycarbonyl)glycyl-(<i>Z</i>)-β-bromodehydroalanine methyl ester |
| Formula | C11 H17 Br N2 O5 |
| Calculated formula | C11 H17 Br N2 O5 |
| SMILES | C(C)(C)(C)OC(=O)NCC(=O)N/C(=C\Br)C(=O)OC |
| Title of publication | Crystal structure of <i>N</i>-(<i>tert</i>-butoxycarbonyl)glycyl-(<i>Z</i>)-β-bromodehydroalanine methyl ester [Boc‒Gly‒(β-Br)^(<i>Z^)</i>ΔAla‒OMe] |
| Authors of publication | Lenartowicz, Paweł; Makowski, Maciej; Zarychta, Bartosz; Ejsmont, Krzysztof |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 12 |
| Pages of publication | 596 - 598 |
| a | 9.0431 ± 0.0004 Å |
| b | 9.316 ± 0.0004 Å |
| c | 9.754 ± 0.0004 Å |
| α | 83.381 ± 0.003° |
| β | 75.42 ± 0.004° |
| γ | 64.863 ± 0.004° |
| Cell volume | 719.92 ± 0.06 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.027 |
| Residual factor for significantly intense reflections | 0.0241 |
| Weighted residual factors for significantly intense reflections | 0.0657 |
| Weighted residual factors for all reflections included in the refinement | 0.0662 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181902 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/02 |
2240265.cif 2240265.hkl |
| 181322 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/02. |
2240265.cif 2240265.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240265.cif 2240265.hkl |
| 128018 | 2014-11-30 | cif/ hkl/ Adding structures of 2240265 via cif-deposit CGI script. |
2240265.cif 2240265.hkl |
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Users of the data should acknowledge the original authors of the
structural data.