Information card for entry 2206914

Structure parameters

• Common name: Physalin H
• Chemical name: (5R,6S,8S,9R,14R,15R,17R,18S,21S,24R,26S,27R)-5α-Chloro- 16,24-cyclo-13,14-secoergosta-2-ene-18,26-dioic acid-14:17,14:27-diepoxy- 6β,13,20,22-tetrahydroxy-1,15-dioxo-γ-lactone δ-lactone 5α-chloro methanol solvate monohydrate
• Formula: C29 H37 Cl O12
• Calculated formula: C29 H37 Cl O12
• SMILES: O=C1O[C@@H]2C[C@@]3([C@H]1CO[C@@]14C(=O)[C@@H]3[C@@]3([C@@]2(C)OC(=O)[C@]3(O)CC[C@H]2[C@H]4C[C@@H](O)[C@@]3([C@]2(C)C(=O)C=CC3)Cl)O1)C.OC.O
• Title of publication: (5<i>R</i>,6<i>S</i>,8<i>S</i>,9<i>R</i>,14<i>R</i>,15<i>R</i>,17<i>R</i>,18<i>S</i>,21<i>S</i>,24<i>R</i>,26<i>S</i>,27<i>R</i>)-5α-Chloro-16,24-cyclo-13,14-secoergost-2-ene-18,26-dioic acid-14:17,14:27-diepoxy-6β,13,20,22-tetrahydroxy-1,15-dioxo-γ-lactone δ-lactone methanol solvate monohydrate
• Authors of publication: Sammer Yousuf; M. Iqbal Choudhary; Atta-ur-Rahman; Shazia Anjum; Hoong-Kun Fun; Shamsher Ali
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3523 - o3525
• a: 13.0931 ± 0.0005 Å
• b: 13.5932 ± 0.0006 Å
• c: 15.6098 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2778.19 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 0.847
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes