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Information card for entry 2104116
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| Coordinates | 2104116.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | bis(23-methoxycarbonyl-24-nor-5beta-cholan-3alpha-yl) piperazine 1,4-dicarboxylate |
|---|---|
| Formula | C56.5 H92 N2 O8.5 |
| Calculated formula | C56.5 H92 N2 O8.5 |
| Title of publication | Synthesis and structural characteristics of lithocholate triads: steroid-type channels occupied by spacer fragments |
| Authors of publication | Rychlewska, Urszula; Warżajtis, Beata; Joachimiak, Roman; Paryzek, Zdzisław |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2008 |
| Journal volume | 64 |
| Journal issue | 3 |
| Pages of publication | 383 - 392 |
| a | 7.7755 ± 0.0009 Å |
| b | 9.8697 ± 0.0011 Å |
| c | 17.754 ± 0.002 Å |
| α | 103.04 ± 0.013° |
| β | 101.086 ± 0.01° |
| γ | 90.463 ± 0.009° |
| Cell volume | 1300.7 ± 0.3 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.1343 |
| Residual factor for significantly intense reflections | 0.07 |
| Weighted residual factors for significantly intense reflections | 0.1326 |
| Weighted residual factors for all reflections included in the refinement | 0.1589 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.984 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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