Information card for entry 4031097

Structure parameters

• Formula: C27 H28 N2 O4 S
• Calculated formula: C27 H28 N2 O4 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)/N=C(N(C(C)C)C(C)C)\c1cc2c(oc1=O)ccc1ccccc21
• Title of publication: Microwave-Assisted Copper-Catalyzed Four-Component Tandem Synthesis of 3-N-Sulfonylamidine Coumarins.
• Authors of publication: Murugavel, Govindarasu; Punniyamurthy, Tharmalingam
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 12
• Pages of publication: 6291 - 6299
• a: 11.997 ± 0.0005 Å
• b: 18.4263 ± 0.0007 Å
• c: 12.1195 ± 0.0004 Å
• α: 90°
• β: 108.212 ± 0.002°
• γ: 90°
• Cell volume: 2544.93 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0972
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.1713
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No