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Information card for entry 2311488
Preview
| Coordinates | 2311488.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | (3<i>RS</i>,3a<i>SR</i>,8<i>RS</i>,8a<i>RS</i>)-Methyl 5,6-dimethoxy-3a,10-dimethyl-1-phenyl-3,3a,8,8a-tetrahydro-3,8-(epiminomethano)cyclopenta[<i>a</i>]indene-2-carboxylate |
|---|---|
| Formula | C25 H27 N O4 |
| Calculated formula | C25 H27 N O4 |
| SMILES | O=C(OC)C1=C([C@@H]2[C@@]3([C@H]1N(C[C@H]2c1c3cc(OC)c(OC)c1)C)C)c1ccccc1.O=C(OC)C1=C([C@H]2[C@]3([C@@H]1N(C[C@@H]2c1c3cc(OC)c(OC)c1)C)C)c1ccccc1 |
| Title of publication | Unusual thermolysis of aza-cyclic allene under microwave conditions: crystal structure of (3<i>RS</i>,3a<i>SR</i>,8<i>RS</i>,8a<i>RS</i>)-methyl 5,6-dimeth-oxy-3a,10-dimethyl-1-phenyl-3,3a,8,8a-tetra-hydro-3,8-(epimino-methano)-cyclo-penta-[<i>a</i>]indene-2-carboxyl-ate from synchrotron X-ray diffraction. |
| Authors of publication | Anh, Le Tuan; Titov, Alexander A.; Kobzev, Maxim S.; Voskressensky, Leonid G.; Varlamov, Alexey V.; Dorovatovskii, Pavel V.; Khrustalev, Victor N. |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | Pt 11 |
| Pages of publication | 1770 - 1773 |
| a | 26.404 ± 0.005 Å |
| b | 7.9303 ± 0.0016 Å |
| c | 30.72 ± 0.006 Å |
| α | 90° |
| β | 95.09 ± 0.03° |
| γ | 90° |
| Cell volume | 6407 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0759 |
| Residual factor for significantly intense reflections | 0.0529 |
| Weighted residual factors for significantly intense reflections | 0.1291 |
| Weighted residual factors for all reflections included in the refinement | 0.1458 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.9699 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 245924 (current) | 2019-12-25 | cif/ Adding structures of 2311488 via cif-deposit CGI script. |
2311488.cif |
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