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Information card for entry 8102175
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| Coordinates | 8102175.cif |
|---|---|
| External links | ChemSpider |
| Chemical name | (2S,3R,4R)-1-tert-butoxycarbonyl-3-hydroxy-2-(2'-methyl-allyl)-4-methylproline methyl ester |
|---|---|
| Formula | C16 H27 N O5 |
| Calculated formula | C16 H27 N O5 |
| SMILES | N1([C@@]([C@H](O)[C@@H](C1)C)(C(=O)OC)CC(=C)C)C(=O)OC(C)(C)C |
| Title of publication | Crystal structure of (2S,3R,4R)-1-tert-butoxycarbonyl-3-hydroxy-2- (2'-methylallyl)-4-methylproline methyl ester, C~16~H~27~NO~5~ |
| Authors of publication | Frey, Wolfgang; Li, Feng; Jäger, Volker |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2007 |
| Journal volume | 222 |
| Journal issue | 3 |
| Pages of publication | 357 - 358 |
| a | 9.0983 ± 0.0007 Å |
| b | 10.838 ± 0.0009 Å |
| c | 9.3763 ± 0.0006 Å |
| α | 90° |
| β | 103.321 ± 0.005° |
| γ | 90° |
| Cell volume | 899.7 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0744 |
| Residual factor for significantly intense reflections | 0.0562 |
| Weighted residual factors for significantly intense reflections | 0.1402 |
| Weighted residual factors for all reflections included in the refinement | 0.1635 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202018 (current) | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8102175.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102175.cif |
| 108388 | 2014-03-31 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8102175.cif |
| 108108 | 2014-03-27 | cif/8/ (antanas@lokys.ibt.lt) Removing some extra characters introduced while converting CIF's from one encoding into the other. |
8102175.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102175.cif |
| 12914 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102175 via cif-deposit CGI script. |
8102175.cif |
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Users of the data should acknowledge the original authors of the
structural data.