Information card for entry 1512581

Structure parameters

• Formula: C24 H16 Cl N O S2
• Calculated formula: C24 H16 Cl N O S2
• SMILES: Clc1ccc(c2[nH]c3C(=O)c4c(Sc5c(cccc5)c3c2SC)cccc4)cc1
• 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: 7.6132 ± 0.0003 Å
• b: 11.2387 ± 0.0004 Å
• c: 12.7129 ± 0.0004 Å
• α: 94.482 ± 0.002°
• β: 95.013 ± 0.002°
• γ: 105.512 ± 0.002°
• Cell volume: 1038.26 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0614
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 0.879
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No