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Information card for entry 1552276
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| Coordinates | 1552276.cif |
|---|---|
| Structure factors | 1552276.hkl |
| Original IUCr paper | HTML |
| Chemical name | Allyl 6-amino-5-cyano-2-methyl-4-phenyl-4<i>H</i>-pyran-3-carboxylate |
|---|---|
| Formula | C17 H16 N2 O3 |
| Calculated formula | C17 H16 N2 O3 |
| SMILES | c1(ccccc1)C1C(=C(OC(=C1C#N)N)C)C(=O)OCC=C |
| Title of publication | Allyl 6-amino-5-cyano-2-methyl-4-phenyl-4<i>H</i>-pyran-3-carboxylate |
| Authors of publication | Krishnan, G. Anantha; Kumar, C. Udhaya; Mohandas, T.; Pillai, M. Velayutham; Sakthivel, P. |
| Journal of publication | IUCrData |
| Year of publication | 2019 |
| Journal volume | 4 |
| Journal issue | 1 |
| Pages of publication | x190054 |
| a | 8.2151 ± 0.0005 Å |
| b | 9.285 ± 0.0005 Å |
| c | 11.6086 ± 0.0007 Å |
| α | 108.184 ± 0.004° |
| β | 103.004 ± 0.004° |
| γ | 105.089 ± 0.002° |
| Cell volume | 765.64 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1006 |
| Residual factor for significantly intense reflections | 0.052 |
| Weighted residual factors for significantly intense reflections | 0.1313 |
| Weighted residual factors for all reflections included in the refinement | 0.1601 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274689 (current) | 2022-04-26 | cif/1/55/22/ Updated bibliographic information in entry 1552276. |
1552276.cif 1552276.hkl |
| 217876 | 2019-08-30 | cif/ hkl/ Adding structures of 1552276 via cif-deposit CGI script. |
1552276.cif 1552276.hkl |
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Users of the data should acknowledge the original authors of the
structural data.