Information card for entry 1504240

Structure parameters

• Formula: C38.76 H26.76 Cl2.28 N2 O4
• Calculated formula: C38.758 H26.758 Cl2.274 N2 O4
• SMILES: ClC(Cl)Cl.O=C1c2c(N)cccc2C(=O)c2c1ccc1cc(ccc21)C
• Title of publication: Efficient synthesis of the tetracyclic aminoquinone moiety of marmycin A.
• Authors of publication: Maugel, Nathan; Snider, Barry B.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 21
• Pages of publication: 4926 - 4929
• a: 14.1491 ± 0.0011 Å
• b: 15.475 ± 0.0012 Å
• c: 14.3939 ± 0.0011 Å
• α: 90°
• β: 90.06 ± 0.005°
• γ: 90°
• Cell volume: 3151.6 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0947
• Residual factor for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections: 0.1993
• Weighted residual factors for significantly intense reflections: 0.179
• Weighted residual factors for all reflections included in the refinement: 0.1993
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9575
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No