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Information card for entry 1555144
Preview
Coordinates | 1555144.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C37 H30 N2 O3 S2 |
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Calculated formula | C37 H30 N2 O3 S2 |
SMILES | c12ccccc1NC1=C3C(=O)N4[C@@H]([C@@H](C3=C([C@@H]([C@H]1S2)c1ccc(C)cc1)C(=O)OC)Sc1ccccc41)c1ccc(C)cc1.c12ccccc1NC1=C3C(=O)N4[C@H]([C@H](C3=C([C@H]([C@@H]1S2)c1ccc(C)cc1)C(=O)OC)Sc1ccccc41)c1ccc(C)cc1 |
Title of publication | Efficient synthesis of novel cyclic fused-phenothiazines via domino cyclization of 2-(benzo[b][1,4]thiazin-3-ylidene)acetate, aromatic aldehydes and cyclic 1,3-diketones |
Authors of publication | Sun, Jing; Sun, Quan-Shun; Yan, Chao-Guo |
Journal of publication | Organic Chemistry Frontiers |
Year of publication | 2019 |
Journal volume | 6 |
Journal issue | 20 |
Pages of publication | 3555 |
a | 11.095 ± 0.003 Å |
b | 12.561 ± 0.004 Å |
c | 24.147 ± 0.007 Å |
α | 90° |
β | 93.088 ± 0.009° |
γ | 90° |
Cell volume | 3360.3 ± 1.7 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
Space group number | 13 |
Hermann-Mauguin space group symbol | P 1 2/n 1 |
Hall space group symbol | -P 2yac |
Residual factor for all reflections | 0.1246 |
Residual factor for significantly intense reflections | 0.0827 |
Weighted residual factors for significantly intense reflections | 0.228 |
Weighted residual factors for all reflections included in the refinement | 0.2418 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
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/1555144.html
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Users of the data should acknowledge the original authors of the
structural data.