Information card for entry 1512577

Structure parameters

• Formula: C16 H16 N2 O5 S
• Calculated formula: C16 H16 N2 O5 S
• SMILES: CCOC(=O)c1c(c2c(c(=O)n(c3c2cccc3)C)[nH]1)S(=O)(=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: 14.79 ± 0.0009 Å
• b: 15.132 ± 0.002 Å
• c: 6.93 ± 0.0005 Å
• α: 90°
• β: 96.685 ± 0.005°
• γ: 90°
• Cell volume: 1540.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0986
• Residual factor for significantly intense reflections: 0.0873
• Weighted residual factors for significantly intense reflections: 0.2206
• Weighted residual factors for all reflections included in the refinement: 0.2268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No