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Information card for entry 7229043
Preview
Coordinates | 7229043.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C31 H23 Br N2 O5 S |
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Calculated formula | C31 H23 Br N2 O5 S |
SMILES | Brc1cc2[C@H]3[C@@H](C(=O)c4ccc(cc4)OC)N4[C@@H]([C@]3([C@H](c3ccccc3)Oc2cc1)N(=O)=O)Sc1ccccc41.Brc1cc2[C@@H]3[C@H](C(=O)c4ccc(cc4)OC)N4[C@H]([C@@]3([C@@H](c3ccccc3)Oc2cc1)N(=O)=O)Sc1ccccc41 |
Title of publication | Diastereoselective synthesis of benzo[d]chromeno[3′,4′:3,4]pyrrolo[2,1-b]thiazoles via cycloaddition reaction of benzothiazolium salts with 3-nitrochromenes |
Authors of publication | Jiang, Wang; Sun, Jing; Yan, Chao-Guo |
Journal of publication | RSC Adv. |
Year of publication | 2017 |
Journal volume | 7 |
Journal issue | 67 |
Pages of publication | 42387 |
a | 16.7535 ± 0.0018 Å |
b | 7.6164 ± 0.0008 Å |
c | 24.693 ± 0.0019 Å |
α | 90° |
β | 120.576 ± 0.005° |
γ | 90° |
Cell volume | 2712.7 ± 0.5 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0737 |
Residual factor for significantly intense reflections | 0.0394 |
Weighted residual factors for significantly intense reflections | 0.097 |
Weighted residual factors for all reflections included in the refinement | 0.1093 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7229043.html
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structural data.