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Information card for entry 4110135
Preview
| Coordinates | 4110135.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H13 Br N2 O |
|---|---|
| Calculated formula | C14 H13 Br N2 O |
| SMILES | Brc1ccc2[nH]c3[C@@H]4N(C(=O)CC4)CCc3c2c1 |
| Title of publication | Enantioselective Pictet-Spengler-Type Cyclizations of Hydroxylactams: H-Bond Donor Catalysis by Anion Binding |
| Authors of publication | Izzat T. Raheem; Parvinder S. Thiara; Emily A. Peterson; Eric N. Jacobsen |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 13404 - 13405 |
| a | 12.795 ± 0.004 Å |
| b | 13.528 ± 0.005 Å |
| c | 18.54 ± 0.006 Å |
| α | 80.228 ± 0.005° |
| β | 87.238 ± 0.006° |
| γ | 89.993 ± 0.005° |
| Cell volume | 3158.8 ± 1.8 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0797 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.0927 |
| Weighted residual factors for all reflections included in the refinement | 0.1072 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.931 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178872 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/01. |
4110135.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110135.cif |
| 59221 | 2012-06-05 | cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters. |
4110135.cif |
| 59116 | 2012-06-03 | smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif |
4110135.cif |
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Users of the data should acknowledge the original authors of the
structural data.