Information card for entry 7061458

Structure parameters

• Formula: C25 H32 O5 S
• Calculated formula: C25 H32 O5 S
• SMILES: C1(=O)C(=CCO1)[C@@H]1C[C@@H]2[C@@](C)(CC[C@H]3[C@@]2(C)CC[C@@H]2[C@@]3(C)CO[C@@H](c3cccs3)O2)O1
• Title of publication: Anti-cancer activity of heteroaromatic acetals of andrographolide and its isomers
• Authors of publication: Tamang, Nitesh; Andrews, Christopher; Mavileti, Sai Kiran; Nanduri, Srinivas; Golakoti, Nageswara Rao; Karanam, Balasubramanyam
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 20
• Pages of publication: 9745 - 9754
• a: 10.981 ± 0.006 Å
• b: 7.258 ± 0.003 Å
• c: 14.162 ± 0.008 Å
• α: 90°
• β: 94.073 ± 0.012°
• γ: 90°
• Cell volume: 1125.9 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No