Information card for entry 1545293

Structure parameters

• Formula: C24 H15 Cl O3 S
• Calculated formula: C24 H15 Cl O3 S
• SMILES: S1c2c([C@@H]3[C@H](OC4C(=O)c5c(OC=4[C@H]13)ccc(Cl)c5)c1ccccc1)cccc2.S1c2c([C@H]3[C@@H](OC4C(=O)c5c(OC=4[C@@H]13)ccc(Cl)c5)c1ccccc1)cccc2
• Title of publication: Photo-reorganization of 3-alkoxy-6-chloro-2-(benzo[b]thiophen-2-yl)-4H-chromen-4-ones: A Green and Convenient Synthesis of angular pentacyclics
• Authors of publication: Dalal, Aarti; Khanna, Radhika; Kumar, Parvin; Kamboj, Ramesh
• Journal of publication: Photochem. Photobiol. Sci.
• Year of publication: 2017
• a: 12.409 ± 0.005 Å
• b: 14.149 ± 0.005 Å
• c: 12.409 ± 0.005 Å
• α: 90°
• β: 117.15°
• γ: 90°
• Cell volume: 1938.6 ± 1.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2719
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.163
• Goodness-of-fit parameter for all reflections included in the refinement: 0.84
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No