Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7219553
Preview
| Coordinates | 7219553.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 10-Chloro-5,5,11b-trimethyl-1-phenyl-5,5a,6, 11b-tetrahydrochromeno[4',3':4,5]pyrano[3,2-d]isoxazole |
|---|---|
| Formula | C22 H20 Cl N O3 |
| Calculated formula | C22 H20 Cl N O3 |
| SMILES | Clc1cc2[C@]3([C@H](C(Oc4onc(c5ccccc5)c34)(C)C)COc2cc1)C.Clc1cc2[C@@]3([C@@H](C(Oc4onc(c5ccccc5)c34)(C)C)COc2cc1)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 | 9.0838 ± 0.0007 Å |
| b | 9.2619 ± 0.0009 Å |
| c | 11.2639 ± 0.0007 Å |
| α | 98.859 ± 0.007° |
| β | 93.035 ± 0.006° |
| γ | 96.981 ± 0.007° |
| Cell volume | 926.94 ± 0.13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0771 |
| Residual factor for significantly intense reflections | 0.0498 |
| Weighted residual factors for significantly intense reflections | 0.1071 |
| Weighted residual factors for all reflections included in the refinement | 0.1255 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7219553.cif |
| 180526 | 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. |
7219553.cif |
| 131824 | 2015-02-13 | cif/ Adding structures of 7219551, 7219552, 7219553, 7219554 via cif-deposit CGI script. |
7219553.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.