Information card for entry 1512576

Structure parameters

• Formula: C20 H15 N O4 S2
• Calculated formula: C20 H15 N O4 S2
• SMILES: S(c1c(S(=O)(=O)c2ccc(cc2)C)[nH]c2c1C(=O)c1ccccc1C2=O)C
• 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: 7.7124 ± 0.0011 Å
• b: 8.5857 ± 0.0012 Å
• c: 14.714 ± 0.002 Å
• α: 88.357 ± 0.002°
• β: 84.196 ± 0.002°
• γ: 63.703 ± 0.002°
• Cell volume: 868.9 ± 0.2 ų
• 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: 0.0815
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.1909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No