Information card for entry 7153772

Structure parameters

• Formula: C19 H18 N2 O10 S
• Calculated formula: C19 H18 N2 O10 S
• SMILES: S(=O)(C)C.o1c(=O)c(Nc2cc(N(=O)=O)ccc2O)c(c2cc(O)ccc12)C(=O)OC.O
• Title of publication: Trifluoroacetic acid-promoted Michael addition-cyclization reactions of vinylogous carbamates.
• Authors of publication: Naganaboina, Ram Tilak; Nayak, Amrita; Peddinti, Rama Krishna
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 21
• Pages of publication: 3366 - 3370
• a: 7.2807 ± 0.0003 Å
• b: 23.1644 ± 0.0011 Å
• c: 12.4215 ± 0.0006 Å
• α: 90°
• β: 98.89 ± 0.0014°
• γ: 90°
• Cell volume: 2069.76 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0804
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.2406
• Weighted residual factors for all reflections included in the refinement: 0.248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No