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Information card for entry 4027755
Preview
| Coordinates | 4027755.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-amino-3-chloro-2-ethoxy-4-phenyl- 3,4-dihydro-2H-benzo[h]chromene-3-carbonitrile |
|---|---|
| Formula | C22 H18 Cl2 N2 O2 |
| Calculated formula | C22 H18 Cl2 N2 O2 |
| SMILES | c1(ccc(cc1)[C@@H]1c2ccc3ccccc3c2O[C@@]([C@@]1(C#N)Cl)(N)OCC)Cl.c1(ccc(cc1)[C@H]1c2ccc3ccccc3c2O[C@]([C@]1(C#N)Cl)(N)OCC)Cl |
| Title of publication | Oxidative Difunctionalization of 2-Amino-4H-pyrans in Iodobenzene Diacetate and N-Chlorosuccinimide: Reactivity, Mechanistic Insights, and DFT Calculations |
| Authors of publication | Santhosh Reddy Mandha; Manjula Alla; Vittal Rao Bommena; Jagadeesh Babu Nanubolu; Santosh Kumar Lingala; Soujanya Yarasi |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 10648 - 10654 |
| a | 10.8794 ± 0.0005 Å |
| b | 10.5049 ± 0.0005 Å |
| c | 17.5593 ± 0.0008 Å |
| α | 90° |
| β | 99.814 ± 0.001° |
| γ | 90° |
| Cell volume | 1977.43 ± 0.16 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0406 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.1026 |
| Weighted residual factors for all reflections included in the refinement | 0.1056 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4027755.cif |
| 178456 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/77. |
4027755.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. |
4027755.cif |
| 81841 | 2013-04-17 | cif/ Adding structures of 4027755 via cif-deposit CGI script. |
4027755.cif |
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