Information card for entry 1504957

Structure parameters

• Formula: C36 H30 N4 O6
• Calculated formula: C36 H30 N4 O6
• SMILES: O=C(Nc1cccc2c1C(c1c(NC(=O)C)cccc1C2=O)C1c2c(NC(=O)C)cccc2C(=O)c2c1c(NC(=O)C)ccc2)C
• Title of publication: Folding-induced selective hydrogenation of helical 9,10-anthraquinone analogues.
• Authors of publication: Hu, Hai-Yu; Xiang, Jun-Feng; Cao, Jing; Chen, Chuan-Feng
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 21
• Pages of publication: 5035 - 5038
• a: 8.0388 ± 0.0016 Å
• b: 11.363 ± 0.002 Å
• c: 16.369 ± 0.003 Å
• α: 90°
• β: 94.27 ± 0.03°
• γ: 90°
• Cell volume: 1491.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0907
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.1561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No