Information card for entry 1512578

Structure parameters

• Formula: C19 H15 N O3 S
• Calculated formula: C19 H15 N O3 S
• SMILES: S(c1c([nH]c2C(=O)c3cccc4cccc(c34)c12)C(=O)OCC)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: 7.529 ± 0.005 Å
• b: 8.069 ± 0.005 Å
• c: 12.582 ± 0.005 Å
• α: 87.884 ± 0.005°
• β: 84.376 ± 0.005°
• γ: 85.268 ± 0.005°
• Cell volume: 757.8 ± 0.8 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: 0.0454
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No