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Information card for entry 4500135
Preview
| Coordinates | 4500135.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C15 H16 N2 O2 |
|---|---|
| Calculated formula | C15 H16 N2 O2 |
| SMILES | n1c(c(ccc1)C(=O)O)Nc1c(cc(cc1C)C)C |
| Title of publication | Phase Transition from TwoZ′ = 1 Forms to aZ′ = 2 Form of a Concomitant Conformational Polymorphic System |
| Authors of publication | Long, Sihui; Siegler, Maxime A.; Mattei, Alessandra; Li, Tonglei |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 2 |
| Pages of publication | 414 |
| a | 9.2035 ± 0.0003 Å |
| b | 14.083 ± 0.0004 Å |
| c | 10.6939 ± 0.0004 Å |
| α | 90° |
| β | 100.741 ± 0.0012° |
| γ | 90° |
| Cell volume | 1361.78 ± 0.08 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0884 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.1211 |
| Weighted residual factors for all reflections included in the refinement | 0.1386 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4500135.cif |
| 179532 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/01. |
4500135.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500135.cif |
| 34398 | 2012-02-25 | cif/4/50/ Moving all 45001??.cif files to subdirectory 01/ where they belong. |
4500135.cif |
| 34356 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500135 via cif-deposit CGI script. |
4500135.cif |
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Users of the data should acknowledge the original authors of the
structural data.