Information card for entry 4031703

Structure parameters

• Formula: C28 H34 O9
• Calculated formula: C28 H34 O9
• SMILES: O=C(c1c2OC([C@H]3[C@@H](c2c(O)c(c1O)C)Oc1c2c(OC(C[C@H]32)(C)C)c(c(O)c1C)C(=O)C)(C)C)C.O.O=C(c1c2OC([C@@H]3[C@H](c2c(O)c(c1O)C)Oc1c2c(OC(C[C@@H]32)(C)C)c(c(O)c1C)C(=O)C)(C)C)C.O
• Title of publication: The Mosaic of Rottlerin.
• Authors of publication: Hong, Kenneth K. C.; Ball, Graham E.; Black, David StC; Kumar, Naresh
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 21
• Pages of publication: 10668 - 10674
• a: 16.4146 ± 0.001 Å
• b: 7.1564 ± 0.0005 Å
• c: 21.2383 ± 0.0013 Å
• α: 90°
• β: 102.908 ± 0.003°
• γ: 90°
• Cell volume: 2431.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.02 K
• Number of distinct elements: 3
• 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: 0.06
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No