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Information card for entry 7219551
Preview
| Coordinates | 7219551.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (5S,5aR,11bS)-3-(2,5-dichlorophenyl)-1,11b-dimethyl-10-nitro- 5-phenyl-3,5a,6,11b-tetrahydro-5H-chromeno[4',3':4,5]pyrano [2,3-c]pyrazole |
|---|---|
| Formula | C27 H21 Cl2 N3 O4 |
| Calculated formula | C27 H21 Cl2 N3 O4 |
| SMILES | c1(nn(c2O[C@H]([C@@H]3COc4ccc(cc4[C@@]3(c12)C)N(=O)=O)c1ccccc1)c1c(ccc(c1)Cl)Cl)C.c1(nn(c2O[C@@H]([C@H]3COc4ccc(cc4[C@]3(c12)C)N(=O)=O)c1ccccc1)c1c(ccc(c1)Cl)Cl)C |
| Title of publication | A domino synthetic approach for some new, angular pyrazol‒ and isoxazol‒heterocycles using [DBU][Ac] as an effective reaction medium |
| Authors of publication | Sutariya, Tushar R.; Labana, Balvantsingh M.; Parmar, Bhagyashri D.; PARMAR, NARSIDAS JERAMDAS; Kant, Rajani; Gupta, Vivek |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| a | 9.753 ± 0.0005 Å |
| b | 17.2963 ± 0.0008 Å |
| c | 14.3658 ± 0.0006 Å |
| α | 90° |
| β | 91.734 ± 0.004° |
| γ | 90° |
| Cell volume | 2422.3 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0808 |
| Residual factor for significantly intense reflections | 0.0455 |
| Weighted residual factors for significantly intense reflections | 0.0927 |
| Weighted residual factors for all reflections included in the refinement | 0.1085 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180526 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/95. |
7219551.cif |
| 131824 | 2015-02-13 | cif/ Adding structures of 7219551, 7219552, 7219553, 7219554 via cif-deposit CGI script. |
7219551.cif |
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Users of the data should acknowledge the original authors of the
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