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Information card for entry 7054637
Preview
| Coordinates | 7054637.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (5aS,12bS)-12-chloro-2,3-dimethoxy-4b,5,5a,12b,14, 15-hexahydro-6H-benzo[5',6']pyrrolizino[2',1':4,5]pyrrolo[2,1-a]isoquinoline |
|---|---|
| Formula | C23 H23 Cl N2 O2 |
| Calculated formula | C23 H23 Cl N2 O2 |
| SMILES | c1c(c(cc2[C@H]3C[C@H]4Cn5c6ccccc6c(c5[C@H]4N3CCc12)Cl)OC)OC.c1c(c(cc2[C@@H]3C[C@@H]4Cn5c6ccccc6c(c5[C@@H]4N3CCc12)Cl)OC)OC |
| Title of publication | Efficient synthesis of some new antiproliferative N-fused indoles and isoquinolines via 1,3-dipolar cycloaddition reaction in an ionic liquid |
| Authors of publication | Sutariya, Tushar R.; Labana, Balvantsingh M.; Parmar, Narsidas J.; Kant, Rajni; Gupta, Vivek K.; Plata, Gabriela B.; Padrón, José M. |
| Journal of publication | New J. Chem. |
| Year of publication | 2015 |
| Journal volume | 39 |
| Journal issue | 4 |
| Pages of publication | 2657 |
| a | 13.9521 ± 0.001 Å |
| b | 6.6102 ± 0.0004 Å |
| c | 21.977 ± 0.0013 Å |
| α | 90° |
| β | 106.352 ± 0.007° |
| γ | 90° |
| Cell volume | 1944.9 ± 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0672 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.0975 |
| Weighted residual factors for all reflections included in the refinement | 0.1118 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180100 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/46. |
7054637.cif |
| 135061 | 2015-04-06 | cif/ Updating files of 7054636, 7054637 Original log message: Adding full bibliography for 7054636--7054637.cif. |
7054637.cif |
| 130091 | 2015-01-24 | cif/ Adding structures of 7054636, 7054637 via cif-deposit CGI script. |
7054637.cif |
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