Information card for entry 7244297

Structure parameters

• Formula: C23 H26 O3
• Calculated formula: C23 H26 O3
• SMILES: O=c1oc2c(c(c1Cc1ccccc1)C)cc(CCCCCC)c(O)c2
• Title of publication: Mechanochemical synthesis of coumarins via Pechmann condensation under solvent-free conditions: an easy access to coumarins and annulated pyrano[2,3-f] and [3,2-f]indoles
• Authors of publication: Sharapov, Ainur D.; Fatykhov, Ramil F.; Khalymbadzha, Igor A.; Sharutin, Vladimir V.; Santra, Sougata; Zyryanov, Grigory V.; Chupakhin, Oleg N.; Ranu, Brindaban C.
• Journal of publication: Green Chemistry
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 6
• Pages of publication: 2429 - 2437
• a: 11.353 ± 0.008 Å
• b: 13.367 ± 0.008 Å
• c: 12.835 ± 0.007 Å
• α: 90°
• β: 100.25 ± 0.02°
• γ: 90°
• Cell volume: 1917 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 3
• 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: 0.0986
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.212
• Weighted residual factors for all reflections included in the refinement: 0.2405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No