Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7222282
Preview
| Coordinates | 7222282.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H19 N O6 |
|---|---|
| Calculated formula | C29 H19 N O6 |
| SMILES | O1C2(N(C(=C(C2=O)C(=O)c2c(=O)oc3ccccc3c2)C)Cc2ccccc2)c2c(C1=O)cccc2 |
| Title of publication | Synthesis of 3-[(coumarinyl)carbonyl]-3a,8b-dihyroindeno[1,2-b]pyrrole-4(1H)-ones and their conversion to coumarin bearing spiro[isobenzofuran-1,2′-pyrrole] moiety compounds via oxidative cleavage reaction |
| Authors of publication | Alizadeh, Abdolali; Ghanbaripour, Rashid; Feizabadi, Masoumeh; Zhu, Long-Guan; Dusek, Michal |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| Journal volume | 5 |
| Journal issue | 98 |
| Pages of publication | 80518 |
| a | 11.2256 ± 0.0002 Å |
| b | 12.7218 ± 0.0003 Å |
| c | 16.4454 ± 0.0003 Å |
| α | 90° |
| β | 103.055 ± 0.002° |
| γ | 90° |
| Cell volume | 2287.86 ± 0.08 Å3 |
| Cell temperature | 120 ± 0.1 K |
| Ambient diffraction temperature | 120 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 | 0.0384 |
| Residual factor for significantly intense reflections | 0.0348 |
| Weighted residual factors for significantly intense reflections | 0.107 |
| Weighted residual factors for all reflections included in the refinement | 0.1104 |
| Goodness-of-fit parameter for significantly intense reflections | 1.79 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.74 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7222282.cif |
| 176429 | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
7222282.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7222282.cif |
| 158251 | 2015-09-23 | cif/ Adding structures of 7222281, 7222282 via cif-deposit CGI script. |
7222282.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.