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Information card for entry 2230545
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| Coordinates | 2230545.cif |
|---|---|
| Structure factors | 2230545.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | <i>tert</i>-Butyl <i>N</i>-{2-[bis(prop-2-yn-1-yl)amino]phenyl}carbamate |
|---|---|
| Formula | C17 H20 N2 O2 |
| Calculated formula | C17 H20 N2 O2 |
| SMILES | N(c1c(N(CC#C)CC#C)cccc1)C(=O)OC(C)(C)C |
| Title of publication | <i>tert</i>-Butyl <i>N</i>-{2-[bis(prop-2-yn-1-yl)amino]phenyl}carbamate |
| Authors of publication | Singh, Manavendra K.; Agarwal, Alka; Mahawar, Charu; Awasthi, Satish K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | o1382 |
| a | 19.1936 ± 0.0012 Å |
| b | 8.7181 ± 0.0004 Å |
| c | 19.7619 ± 0.0009 Å |
| α | 90° |
| β | 99.513 ± 0.005° |
| γ | 90° |
| Cell volume | 3261.3 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0905 |
| Residual factor for significantly intense reflections | 0.0535 |
| Weighted residual factors for significantly intense reflections | 0.1267 |
| Weighted residual factors for all reflections included in the refinement | 0.1564 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.96 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2230545.cif 2230545.hkl |
| 181227 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/05. |
2230545.cif 2230545.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2230545.cif 2230545.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230545.cif 2230545.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2230545.cif 2230545.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230545.cif 2230545.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230545.cif 2230545.hkl |
| 22540 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230545 via cif-deposit CGI script. |
2230545.cif |
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Users of the data should acknowledge the original authors of the
structural data.