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Information card for entry 1512580
Preview
Coordinates | 1512580.cif |
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Original paper (by DOI) | HTML |
Formula | C21 H17 N O4 S |
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Calculated formula | C21 H17 N O4 S |
SMILES | S(C)c1c([nH]c2c1c1c(Oc3c(C2=O)cccc3)cccc1)C(=O)OCC |
Title of publication | Reaction of Cyclic α-Oxoketene Dithioacetals with Methylene Isocyanides: A Novel Pyrrole Annulation‒Ring-Expansion Domino Process |
Authors of publication | Yugandar, Somaraju; Misra, Nimesh C.; Parameshwarappa, Gangajji; Panda, Kausik; Ila, Hiriyakkanavar |
Journal of publication | Organic Letters |
Year of publication | 2013 |
Journal volume | 15 |
Journal issue | 20 |
Pages of publication | 5250 |
a | 7.8933 ± 0.0007 Å |
b | 12.1766 ± 0.0011 Å |
c | 18.5618 ± 0.0016 Å |
α | 101.437 ± 0.002° |
β | 93.853 ± 0.002° |
γ | 94.818 ± 0.002° |
Cell volume | 1736 ± 0.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1091 |
Residual factor for significantly intense reflections | 0.0689 |
Weighted residual factors for significantly intense reflections | 0.1583 |
Weighted residual factors for all reflections included in the refinement | 0.234 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.176 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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