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Information card for entry 1503874
Preview
| Coordinates | 1503874.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H19 Cl N4 O2.333 |
|---|---|
| Calculated formula | C10 H19 Cl N4 O2.33333 |
| SMILES | C1(=C(C(=O)C1=O)N(C)N)NCCC[NH+](C)C.O.[Cl-] |
| Title of publication | Anion-π interactions in four-membered rings |
| Authors of publication | Estarellas, Carolina; Rotger, M. Carmen; Capó, Magdalena; Quiñonero, David; Frontera, Antonio; Costa, Antoni; Deyà, Pere M. |
| Journal of publication | Organic Letters |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 9 |
| Pages of publication | 1987 - 1990 |
| a | 13.3425 ± 0.0011 Å |
| b | 25.354 ± 0.002 Å |
| c | 13.6808 ± 0.0011 Å |
| α | 90° |
| β | 116.203 ± 0.002° |
| γ | 90° |
| Cell volume | 4152.4 ± 0.6 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1707 |
| Residual factor for significantly intense reflections | 0.0702 |
| Weighted residual factors for significantly intense reflections | 0.1755 |
| Weighted residual factors for all reflections included in the refinement | 0.222 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218667 (current) | 2019-09-21 | cif/1/ Replaced data name '_cod_duplicate_entry' with '_cod_depositor_comments' in entries 1503874, 1513321. |
1503874.cif |
| 218666 | 2019-09-21 | cif/1/ Updated bibliographic information in entries 1503873-1503874, 1513321. |
1503874.cif |
| 176729 | 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 1. |
1503874.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503874.cif |
| 86269 | 2013-05-17 | smi/1 Adding SMILES in subdir 1 with checked/fixed bracketed oxygens ([O]) |
1503874.cif |
| 39162 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503874 via cif-deposit CGI script. |
1503874.cif |
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Users of the data should acknowledge the original authors of the
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