Information card for entry 1542307

Structure parameters

• Formula: C22 H18 N2 O3
• Calculated formula: C22 H18 N2 O3
• SMILES: c12c(c(c(cc1c1c(n2C(=O)CC)cccc1)C)c1ccccc1)N(=O)=O
• Title of publication: The total synthesis of K-252c (staurosporinone) via a sequential C–H functionalisation strategy
• Authors of publication: Fox, J. C.; Gilligan, R. E.; Pitts, A. K.; Bennett, H. R.; Gaunt, M. J.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 4
• Pages of publication: 2706
• a: 23.4378 ± 0.0004 Å
• b: 11.3628 ± 0.0002 Å
• c: 14.9029 ± 0.0004 Å
• α: 90°
• β: 117.124 ± 0.001°
• γ: 90°
• Cell volume: 3532.43 ± 0.13 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No