Information card for entry 2204219

Structure parameters

• Chemical name: 3,4a-dichloro-10a-(3-chloro-6-hydroxy-2,2,6-trimethyl-cyclohexylmethyl)-6,8- dihydroxy-2,2,7-trimethyl-3,4,4a,10a-tetrahydro-2H-benzo[g]chromene-5,10-dione
• Formula: C26 H33 Cl3 O6
• Calculated formula: C26 H33 Cl3 O6
• SMILES: Cl[C@H]1C(O[C@]2(C(=O)c3cc(O)c(c(O)c3C(=O)[C@@]2(Cl)C1)C)C[C@H]1C(C)(C)[C@@H](Cl)CC[C@@]1(O)C)(C)C
• Title of publication: 3,4a-Dichloro-10a-(3-chloro-6-hydroxy-2,2,6-trimethylcyclohexylmethyl)-6,8-dihydroxy-2,2,7-trimethyl-3,4,4a,10a-tetrahydro-2<i>H</i>-benzo[<i>g</i>]chromene-5,10-dione
• Authors of publication: Soria-Mercado, Irma E.; Jensen, Paul R.; Fenical, William.; Kassel, Scott; Golen, James
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o1627 - o1629
• a: 12.1542 ± 0.001 Å
• b: 13.8359 ± 0.001 Å
• c: 15.3928 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2588.5 ± 0.3 ų
• Cell temperature: 218 ± 2 K
• Ambient diffraction temperature: 218 ± 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: 0.0414
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes