Information card for entry 1512579

Structure parameters

• Formula: C22 H14 Cl N O S
• Calculated formula: C22 H14 Cl N O S
• SMILES: Clc1ccc(c2[nH]c3c(c2SC)c2cccc4cccc(c24)C3=O)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: 11.1863 ± 0.0001 Å
• b: 20.2267 ± 0.0001 Å
• c: 15.4476 ± 0.0001 Å
• α: 90°
• β: 102.894 ± 0.001°
• γ: 90°
• Cell volume: 3407.07 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No