Information card for entry 1569842

Structure parameters

• Formula: C27 H27 N5 O4
• Calculated formula: C27 H27 N5 O4
• SMILES: O=C1N[C@@](c2ccccc2)(C(=O)Nc2c(NC(=O)[C@@](NC(=O)N1C)(c1ccccc1)C)cccc2)C.O=C1N[C@](c2ccccc2)(C(=O)Nc2c(NC(=O)[C@](NC(=O)N1C)(c1ccccc1)C)cccc2)C
• Title of publication: Highly regioselective oxidation of C-H bonds in water using hydrogen peroxide by a cytochrome P450 mimicking iron complex.
• Authors of publication: Jana, Sandipan; De, Puja; Dey, Chinmay; Dey, Somdatta Ghosh; Dey, Abhishek; Gupta, Sayam Sen
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 38
• Pages of publication: 10515 - 10523
• a: 11.9001 ± 0.0002 Å
• b: 19.1517 ± 0.0003 Å
• c: 10.5986 ± 0.0001 Å
• α: 90°
• β: 102.996 ± 0.002°
• γ: 90°
• Cell volume: 2353.63 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1674
• Weighted residual factors for all reflections included in the refinement: 0.1758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No