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Information card for entry 2235912
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| Coordinates | 2235912.cif |
|---|---|
| Structure factors | 2235912.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 2-Amino-7,7-dimethyl-5-oxo-4-(<i>p</i>-tolyl)-5,6,7,8-tetrahydro- 4<i>H</i>-chromene-3-carbonitrile |
|---|---|
| Formula | C19 H20 N2 O2 |
| Calculated formula | C19 H20 N2 O2 |
| SMILES | O1C(=C(C(c2ccc(cc2)C)C2=C1CC(CC2=O)(C)C)C#N)N |
| Title of publication | 2-Amino-7,7-dimethyl-5-oxo-4-(<i>p</i>-tolyl)-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile |
| Authors of publication | Anthal, Sumati; Brahmachari, Goutam; Laskar, Sujay; Banerjee, Bubun; Kant, Rajni; Gupta, Vivek K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2592 - o2593 |
| a | 9.4622 ± 0.0003 Å |
| b | 16.882 ± 0.0005 Å |
| c | 10.8301 ± 0.0004 Å |
| α | 90° |
| β | 111.842 ± 0.004° |
| γ | 90° |
| Cell volume | 1605.82 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.063 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for significantly intense reflections | 0.1048 |
| Weighted residual factors for all reflections included in the refinement | 0.1147 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2235912.cif 2235912.hkl |
| 201979 | 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. |
2235912.cif 2235912.hkl |
| 181281 | 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 2/23/59. |
2235912.cif 2235912.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. |
2235912.cif 2235912.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235912.cif 2235912.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. | 2235912.cif 2235912.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235912.cif 2235912.hkl |
| 65993 | 2012-09-06 | cif/ Adding structures of 2235912 via cif-deposit CGI script. |
2235912.cif |
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Users of the data should acknowledge the original authors of the
structural data.