Information card for entry 4028970

Structure parameters

• Formula: C30 H27 Cl3 N3 O4
• Calculated formula: C30 H27 Cl3 N3 O4
• SMILES: O(C(=O)c1[nH]c2c(c1C(c1c(nccc1)C)c1c([nH]c3c1cccc3)C(=O)OCC)cccc2)CC.ClC(Cl)Cl
• Title of publication: Total synthesis of ellipticine quinones, olivacine, and calothrixin B.
• Authors of publication: Ramkumar, Nagarajan; Nagarajan, Rajagopal
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 2
• Pages of publication: 736 - 741
• a: 11.7435 ± 0.0012 Å
• b: 19.993 ± 0.002 Å
• c: 12.8657 ± 0.0013 Å
• α: 90°
• β: 101.902 ± 0.002°
• γ: 90°
• Cell volume: 2955.8 ± 0.5 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• 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: 0.0734
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1822
• Weighted residual factors for all reflections included in the refinement: 0.1928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No