Information card for entry 7211313

Structure parameters

• Formula: C30 H36 Cl6 O8
• Calculated formula: C30 H36 Cl6 O8
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.O(C(=O)C)[C@H]1[C@@]2([C@@H]([C@@]3([C@H](C(C(=O)C=C3)(C)C)C1)C)C[C@@H](O)[C@]1([C@@H](OC(=O)[C@H]3O[C@@]213)c1ccoc1)C)C
• Title of publication: Biocatalysis: fungi mediated novel and selective 12β- or 17β-hydroxylation on the basic limonoid skeleton
• Authors of publication: Haldar, Saikat; Kolet, Swati P.; Thulasiram, Hirekodathakallu V.
• Journal of publication: Green Chemistry
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 5
• Pages of publication: 1311
• a: 9.7594 ± 0.0004 Å
• b: 18.5524 ± 0.0006 Å
• c: 18.8335 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3410 ± 0.2 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: 0.064
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1667
• Weighted residual factors for all reflections included in the refinement: 0.1767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.262
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No