Information card for entry 1518010

Structure parameters

• Formula: C27 H20 O7
• Calculated formula: C27 H20 O7
• SMILES: O1C(C)(C=C/C1=C\1c2c(OC(=O)OC)c3c(cccc3)c(O)c2C(=O)c2c(cccc2)C1=O)C
• 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: 16.9537 ± 0.0003 Å
• b: 8.6396 ± 0.0002 Å
• c: 29.8296 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4369.24 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1175
• Residual factor for significantly intense reflections: 0.116
• Weighted residual factors for significantly intense reflections: 0.2608
• Weighted residual factors for all reflections included in the refinement: 0.2636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.221
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No