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Information card for entry 7220904
Preview
| Coordinates | 7220904.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H11 N O S |
|---|---|
| Calculated formula | C17 H11 N O S |
| SMILES | O=C1c2ccccc2C2C(Sc3c(N=2)cccc3)=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 | 15.172 ± 0.003 Å |
| b | 3.8385 ± 0.0008 Å |
| c | 22.105 ± 0.004 Å |
| α | 90° |
| β | 107.902 ± 0.009° |
| γ | 90° |
| Cell volume | 1225 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0898 |
| Residual factor for significantly intense reflections | 0.0657 |
| Weighted residual factors for significantly intense reflections | 0.1519 |
| Weighted residual factors for all reflections included in the refinement | 0.1659 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.116 |
| 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. |
7220904.cif |
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Users of the data should acknowledge the original authors of the
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