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Information card for entry 2018438
Preview
| Coordinates | 2018438.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | benzyl carbamate |
|---|---|
| Formula | C8 H9 N O2 |
| Calculated formula | C8 H9 N O2 |
| SMILES | C(=O)(N)OCc1ccccc1 |
| Title of publication | C—H···<i>X</i> (<i>X</i> = O, N or π) interactions in benzyl carbamate |
| Authors of publication | Mata, Ignasi; Molins, Elies; Amat, Mercedes; Llor, Núria; Checa, Begoña |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o114 - o118 |
| a | 10.037 ± 0.002 Å |
| b | 5.33 ± 0.001 Å |
| c | 29.57 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1581.9 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P b c 21 |
| Hall space group symbol | P 2c -2b |
| Residual factor for all reflections | 0.1365 |
| Residual factor for significantly intense reflections | 0.0761 |
| Weighted residual factors for significantly intense reflections | 0.1916 |
| Weighted residual factors for all reflections included in the refinement | 0.2331 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018438.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2018438.cif |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018438.cif |
| 51285 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2018438 via cif-deposit CGI script. |
2018438.cif |
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Users of the data should acknowledge the original authors of the
structural data.