Information card for entry 7228294

Structure parameters

• Formula: C22 H14 O3 S
• Calculated formula: C22 H14 O3 S
• SMILES: s1cccc1C1=CC(c2c(c3ccccc3oc2=O)O1)c1ccccc1
• Title of publication: Brønsted acidic ionic liquid-catalyzed tandem reaction: an efficient approach towards regioselective synthesis of pyrano[3,2-c]coumarins under solvent-free conditions bearing lower E-factors
• Authors of publication: Majee, Adinath; Mahato, Sachinta; Santra, Sougata; Chatterjee, Rana; Zyryanov, Grigory V.; Hajra, Alakananda
• Journal of publication: Green Chem.
• Year of publication: 2017
• a: 8.1926 ± 0.0011 Å
• b: 16.181 ± 0.002 Å
• c: 13.1852 ± 0.0018 Å
• α: 90°
• β: 104.684 ± 0.007°
• γ: 90°
• Cell volume: 1690.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.1104
• Residual factor for significantly intense reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.2299
• Weighted residual factors for all reflections included in the refinement: 0.2619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.482
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No