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Information card for entry 7220905
Preview
| Coordinates | 7220905.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H10 Cl N O2 |
|---|---|
| Calculated formula | C17 H10 Cl N O2 |
| SMILES | O=C1c2ccccc2C2C(Oc3c(N=2)cc(cc3)Cl)=C1C |
| Title of publication | Benzo[α]phenoxazines and Benzo[α]phenothiazine from Vitamin K3: Synthesis, Molecular structures, DFT studies and Cytotoxic activity |
| Authors of publication | Chadar, Dattatray; Rao, Soniya S.; Khan, Ayesha; Gejji, Shridhar P.; Bhat, Kiesar; Weyhermueller, Thomas; Salunke-Gawali, Sunita Arun |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| a | 4.7569 ± 0.0009 Å |
| b | 9.66 ± 0.002 Å |
| c | 28.117 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1292 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0545 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.0813 |
| Weighted residual factors for all reflections included in the refinement | 0.087 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 139717 (current) | 2015-06-27 | cif/ Adding structures of 7220904, 7220905, 7220906 via cif-deposit CGI script. |
7220905.cif |
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Users of the data should acknowledge the original authors of the
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