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Information card for entry 4026958
Preview
| Coordinates | 4026958.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | (E)-tert-butyl 3-(5-methoxy-2,2-dimethyl-2,3-dihydro-1H-inden-1-ylidene)_ -2-oxopyrrolidine-1-carboxylate |
|---|---|
| Formula | C21 H27 N O4 |
| Calculated formula | C21 H27 N O4 |
| SMILES | O(c1cc2c(C(=C\3CCN(C(=O)OC(C)(C)C)C3=O)\C(C2)(C)C)cc1)C |
| Title of publication | Toward a Stable α-Cycloalkyl Amino Acid with a Photoswitchable Cationic Side Chain |
| Authors of publication | Riccardo Rossi Paccani; Donato Donati; Stefania Fusi; Loredana Latterini; Grazia Farina; Vinicio Zanirato; Massimo Olivucci |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 1738 - 1748 |
| a | 7.0943 ± 0.0007 Å |
| b | 14.9317 ± 0.0014 Å |
| c | 18.0186 ± 0.0017 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1908.7 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0592 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for significantly intense reflections | 0.114 |
| Weighted residual factors for all reflections included in the refinement | 0.1189 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4026958.cif |
| 178448 | 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 4/02/69. |
4026958.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. |
4026958.cif |
| 81023 | 2013-04-13 | cif/ Adding structures of 4026958 via cif-deposit CGI script. |
4026958.cif |
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Users of the data should acknowledge the original authors of the
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