Information card for entry 1518011

Structure parameters

• Formula: C27 H20 O8
• Calculated formula: C27 H20 O8
• SMILES: O=C1[C@]23[C@]4([C@@]5(C=CC(C)(O5)C)[C@](C(=O)OC)(C(=O)c5c4cccc5)[C@@]2(C(=O)c2c1cccc2)O3)O.O=C1[C@@]23[C@@]4([C@]5(C=CC(C)(O5)C)[C@@](C(=O)OC)(C(=O)c5c4cccc5)[C@]2(C(=O)c2c1cccc2)O3)O
• Title of publication: New Cytotoxic Naphthohydroquinone Dimers from Rubia alata.
• Authors of publication: Zhao, Si-Meng; Wang, Zhe; Zeng, Guang-Zhi; Song, Wei-Wu; Chen, Xiao-Qiang; Li, Xiao-Nian; Tan, Ning-Hua
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 21
• Pages of publication: 5576 - 5579
• a: 14.4706 ± 0.0003 Å
• b: 8.739 ± 0.0002 Å
• c: 17.7308 ± 0.0003 Å
• α: 90°
• β: 107.865 ± 0.001°
• γ: 90°
• Cell volume: 2134.1 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No