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Information card for entry 4111838
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| Coordinates | 4111838.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | 3A5MP |
|---|---|
| Chemical name | 3-Amino-5-methylphenol |
| Formula | C7 H9 N O |
| Calculated formula | C7 H9 N O |
| SMILES | Oc1cc(N)cc(c1)C |
| Title of publication | Crystal Structure Prediction of Aminols: Advantages of a Supramolecular Synthon Approach with Experimental Structures |
| Authors of publication | Archan Dey; Michael T. Kirchner; Venu R. Vangala; Gautam R. Desiraju; Raju Mondal; Judith A. K. Howard |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2005 |
| Journal volume | 127 |
| Pages of publication | 10545 - 10559 |
| a | 6.0239 ± 0.0001 Å |
| b | 15.2605 ± 0.0003 Å |
| c | 7.4566 ± 0.0002 Å |
| α | 90° |
| β | 107.557 ± 0.001° |
| γ | 90° |
| Cell volume | 653.54 ± 0.02 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0391 |
| Residual factor for significantly intense reflections | 0.0353 |
| Weighted residual factors for significantly intense reflections | 0.0976 |
| Weighted residual factors for all reflections included in the refinement | 0.1025 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| 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. |
4111838.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4111838.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4111838.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4111838.cif |
| 63450 | 2012-08-01 | cif/ Adding structures of 4111838 via cif-deposit CGI script. |
4111838.cif |
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Users of the data should acknowledge the original authors of the
structural data.