Information card for entry 7159022

Structure parameters

• Chemical name: SCTK02
• Formula: C15 H8 O5
• Calculated formula: C15 H8 O5
• SMILES: c1c(c(cc2c1c1C(=O)Oc3c(c1o2)cccc3)O)O
• Title of publication: Catecholase-catalyzed synthesis of wedelolactone, a natural coumestan and its analogs.
• Authors of publication: Achari, Anushree; Chatterjee, Sourav; Dey, Sudip; Kundu, Tapas K.; Jaisankar, Parasuraman
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 21
• Journal issue: 1
• Pages of publication: 89 - 92
• a: 8.1252 ± 0.0009 Å
• b: 6.7892 ± 0.0008 Å
• c: 20.442 ± 0.002 Å
• α: 90°
• β: 97.88 ± 0.005°
• γ: 90°
• Cell volume: 1117 ± 0.2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0466
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0913
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No