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Information card for entry 1518405
Preview
| Coordinates | 1518405.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H32 N3 O0.5 |
|---|---|
| Calculated formula | C24 H32 N3 O0.5 |
| SMILES | c1(n(c2ccccc2n1)c1c(cccc1C(C)C)C(C)C)NC1CCCC1.O |
| Title of publication | Oxidant-switchable selective synthesis of 2-aminobenzimidazoles via C-H amination/acetoxylation of guanidines. |
| Authors of publication | Chi, Yue; Zhang, Wen-Xiong; Xi, Zhenfeng |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 24 |
| Pages of publication | 6274 - 6277 |
| a | 10.0498 ± 0.0005 Å |
| b | 13.3126 ± 0.0007 Å |
| c | 16.9593 ± 0.001 Å |
| α | 88.988 ± 0.005° |
| β | 75.801 ± 0.005° |
| γ | 78.453 ± 0.005° |
| Cell volume | 2153.9 ± 0.2 Å3 |
| Cell temperature | 180 ± 0.1 K |
| Ambient diffraction temperature | 180 ± 0.1 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 | 0.0948 |
| Residual factor for significantly intense reflections | 0.0565 |
| Weighted residual factors for significantly intense reflections | 0.1244 |
| Weighted residual factors for all reflections included in the refinement | 0.1466 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518405.cif |
| 214153 | 2019-03-18 | cif/1 Fixing Z values and formulae |
1518405.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. |
1518405.cif |
| 131535 | 2015-02-08 | cif/ Updating files of 1518404, 1518405 Original log message: Adding full bibliography for 1518404--1518405.cif. |
1518405.cif |
| 128475 | 2014-12-07 | cif/ Adding structures of 1518404, 1518405 via cif-deposit CGI script. |
1518405.cif |
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Users of the data should acknowledge the original authors of the
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