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Information card for entry 1503124
Preview
| Coordinates | 1503124.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C11 H14 N2 O |
|---|---|
| Calculated formula | C11 H14 N2 O |
| SMILES | N(c1ccccc1)C(=O)N1CCCC1 |
| Title of publication | Acetoacetanilides as masked isocyanates: facile and efficient synthesis of unsymmetrically substituted ureas |
| Authors of publication | Wei, Ying; Liu, Jing; Lin, Shaoxia; Ding, Hongqian; Liang, Fushun; Zhao, Baozhong |
| Journal of publication | Organic Letters |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 19 |
| Pages of publication | 4220 - 4223 |
| a | 8.925 ± 0.005 Å |
| b | 13.408 ± 0.007 Å |
| c | 17.122 ± 0.009 Å |
| α | 90° |
| β | 91.162 ± 0.007° |
| γ | 90° |
| Cell volume | 2048.5 ± 1.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.274 |
| Residual factor for significantly intense reflections | 0.079 |
| Weighted residual factors for significantly intense reflections | 0.1798 |
| Weighted residual factors for all reflections included in the refinement | 0.2817 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.922 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218614 (current) | 2019-09-20 | cif/1/ Updated bibliographic information in entries 1503124, 1513315. |
1503124.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1503124.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. |
1503124.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503124.cif |
| 85727 | 2013-05-07 | cif/1 Fixing minor details (mostly wrong formula and Z value) in CIFs of subdir 1, detected when building SMILES. |
1503124.cif |
| 37030 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1503124 via cif-deposit CGI script. |
1503124.cif |
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