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Information card for entry 2006789
Preview
Coordinates | 2006789.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | 4-Methyl-8-hydroxy-9-phenylthio-7,8,9,10-tetrahydro-7,8-benzocoumarin |
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Formula | C20 H18 O3 S |
Calculated formula | C20 H18 O3 S |
SMILES | S([C@@H]1[C@H](Cc2ccc3c(cc(=O)oc3c2C1)C)O)c1ccccc1.S([C@H]1[C@@H](Cc2ccc3c(cc(=O)oc3c2C1)C)O)c1ccccc1 |
Title of publication | 8-Hydroxy-4-methyl-9-phenylthio-7,8,9,10-tetrahydro-7,8-benzocoumarin |
Authors of publication | Senthil Kumar; Kandasamy Chinnakali; Kandasamy Sivakumar; Hoong-Kun Fun; Kamaraj Sriraghavan |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 1997 |
Journal volume | 53 |
Journal issue | 12 |
Pages of publication | 1854 - 1855 |
a | 5.3861 ± 0.0006 Å |
b | 11.141 ± 0.0011 Å |
c | 27.411 ± 0.003 Å |
α | 90° |
β | 93.433 ± 0.008° |
γ | 90° |
Cell volume | 1641.9 ± 0.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.055 |
Residual factor for significantly intense reflections | 0.038 |
Weighted residual factors for all reflections | 0.118 |
Weighted residual factors for significantly intense reflections | 0.102 |
Goodness-of-fit parameter for all reflections | 1.032 |
Goodness-of-fit parameter for significantly intense reflections | 1.123 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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