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Information card for entry 1518422
Preview
| Coordinates | 1518422.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | N-(9a-allyl-6,8-dimethoxy-2,3,9,9a-tetrahydro-1H-pyrrolo[1,2-a]indol-9-yl)-4-methylbenzenesulfonamide |
|---|---|
| Formula | C23 H28 N2 O4 S |
| Calculated formula | C23 H28 N2 O4 S |
| SMILES | Cc1ccc(cc1)S(=O)(=O)N[C@H]1[C@@]2(CC=C)CCCN2c2c1c(cc(c2)OC)OC.Cc1ccc(cc1)S(=O)(=O)N[C@@H]1[C@]2(CC=C)CCCN2c2c1c(cc(c2)OC)OC |
| Title of publication | One-Pot Protocol to Functionalized Benzopyrrolizidine Catalyzed Successively by Rh2(OAc)4 and Cu(OTf)2: A Transition Metal-Lewis Acid Catalysis Relay. |
| Authors of publication | Xu, Hua-Dong; Jia, Zhi-Hong; Xu, Ke; Zhou, Hao; Shen, Mei-Hua |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 1 |
| Pages of publication | 66 - 69 |
| a | 26.688 ± 0.006 Å |
| b | 18.145 ± 0.005 Å |
| c | 9.062 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4388.3 ± 1.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.136 |
| Residual factor for significantly intense reflections | 0.0785 |
| Weighted residual factors for significantly intense reflections | 0.1259 |
| Weighted residual factors for all reflections included in the refinement | 0.1555 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.187 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518422.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518422.cif |
| 130831 | 2015-02-04 | cif/ Updating files of 1518421, 1518422 Original log message: Adding full bibliography for 1518421--1518422.cif. |
1518422.cif |
| 128690 | 2014-12-13 | cif/ Adding structures of 1518421, 1518422 via cif-deposit CGI script. |
1518422.cif |
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