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Information card for entry 4026286
Preview
| Coordinates | 4026286.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 5-syn-hydroxyMetpyr |
|---|---|
| Chemical name | N-t-butoxycarbonyl-5-syn-hydroxy-2-azabicyclo[2.1.1]hexane |
| Formula | C7 H11 N O2 |
| Calculated formula | C7 H11 N O2 |
| Title of publication | Synthesis of Conformationally Constrained 5-Fluoro- and 5-Hydroxymethanopyrrolidines. Ring-Puckered Mimics of Gauche- and Anti-3-Fluoro- and 3-Hydroxypyrrolidines |
| Authors of publication | Grant R. Krow; Ram Edupuganti; Deepa Gandla; Fang Yu; Matthew Sender; Philip E. Sonnet; Michael J. Zdilla; Charles DeBrosse; Kevin C. Cannon; Charles W. Ross; Amit Choudhary; Matthew D. Shoulders; Ronald T. Raines |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 3626 - 3634 |
| a | 6.7895 ± 0.0006 Å |
| b | 11.8108 ± 0.001 Å |
| c | 17.2811 ± 0.0014 Å |
| α | 90.006 ± 0.002° |
| β | 90.002 ± 0.002° |
| γ | 90 ± 0.002° |
| Cell volume | 1385.8 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0739 |
| Residual factor for significantly intense reflections | 0.0539 |
| Weighted residual factors for significantly intense reflections | 0.1431 |
| Weighted residual factors for all reflections included in the refinement | 0.1612 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4026286.cif |
| 178441 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/62. |
4026286.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4026286.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4026286.cif |
| 38638 | 2012-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 4026286 via cif-deposit CGI script. |
4026286.cif |
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Users of the data should acknowledge the original authors of the
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