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Information card for entry 7217879
Preview
Coordinates | 7217879.cif |
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Original paper (by DOI) | HTML |
Formula | C18 H19 Cl N2 O5 S |
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Calculated formula | C18 H19 Cl N2 O5 S |
SMILES | S=C1N[C@@H]([C@@H]([C@@]21c1c(N(C2=O)C)ccc(Cl)c1)C(=O)OCC)C(=O)OCC.S=C1N[C@H]([C@H]([C@]21c1c(N(C2=O)C)ccc(Cl)c1)C(=O)OCC)C(=O)OCC |
Title of publication | A Highly Efficient DBU-Catalyzed Green Synthesis of Spirooxindoles |
Authors of publication | Wang, Liqun; Zhang, Daming; li, jian; Xu, Guangyang; Sun, Jiangtao |
Journal of publication | RSC Adv. |
Year of publication | 2014 |
a | 6.712 ± 0.003 Å |
b | 11.442 ± 0.005 Å |
c | 13.092 ± 0.006 Å |
α | 90.454 ± 0.01° |
β | 99.008 ± 0.01° |
γ | 103.693 ± 0.01° |
Cell volume | 963.8 ± 0.7 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0953 |
Residual factor for significantly intense reflections | 0.0653 |
Weighted residual factors for significantly intense reflections | 0.1763 |
Weighted residual factors for all reflections included in the refinement | 0.2281 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
180509 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/78. |
7217879.cif |
122712 | 2014-09-02 | cif/ Adding structures of 7217879 via cif-deposit CGI script. |
7217879.cif |
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Users of the data should acknowledge the original authors of the
structural data.