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Information card for entry 1504321
Preview
| Coordinates | 1504321.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | para-Methylbutyranilide |
|---|---|
| Formula | C11 H15 N O |
| Calculated formula | C11 H15 N O |
| SMILES | c1(ccc(cc1)C)NC(=O)CCC |
| Title of publication | Why Do Organic Compounds Crystallise Well or Badly or Ever so Slowly? Why Is Crystallisation Nevertheless Such a Good Purification Technique?† |
| Authors of publication | Hursthouse, Michael B.; Huth, L. Susanne; Threlfall, Terence L. |
| Journal of publication | Organic Process Research & Development |
| Year of publication | 2009 |
| Journal volume | 13 |
| Journal issue | 6 |
| Pages of publication | 1231 |
| a | 42.887 ± 0.005 Å |
| b | 5.1367 ± 0.0005 Å |
| c | 19.263 ± 0.003 Å |
| α | 90° |
| β | 108.372 ± 0.005° |
| γ | 90° |
| Cell volume | 4027.3 ± 0.9 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.2225 |
| Residual factor for significantly intense reflections | 0.1191 |
| Weighted residual factors for significantly intense reflections | 0.2299 |
| Weighted residual factors for all reflections included in the refinement | 0.2771 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 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. |
1504321.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. |
1504321.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504321.cif |
| 40746 | 2012-03-08 | ../uploads/cif-deposit/cod/cif Adding structures of 1504319, 1504320, 1504321, 1504322, 1504323, 1504324 via cif-deposit CGI script. |
1504321.cif |
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Users of the data should acknowledge the original authors of the
structural data.